 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/crystal_high_Mn_Minus_Glu_re.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/crystal_high_Mn_Minus_Glu_re.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-4318.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      4321.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Mn_Minus_Glu_re.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -4.47527  -2.90744   1.73988 
 C                    0    -3.66642  -3.5544    0.58141 
 C                    0    -2.36554  -2.84735   0.3273 
 C                    0    -1.94747  -1.9997   -0.68425 
 N                    0    -1.28548  -2.89127   1.22105 
 C                    0    -0.27505  -2.10187   0.76181 
 N                    0    -0.64086  -1.53928  -0.40821 
 C                    -1   -3.1312    3.95452   1.96765 
 C                    0    -2.86397   4.05098   0.43983 
 C                    0    -1.70889   3.196     0.00109 
 C                    0    -1.65548   1.96115  -0.62151 
 N                    0    -0.36837   3.519     0.2623 
 C                    0     0.44217   2.5181   -0.18548 
 N                    0    -0.31185   1.54639  -0.73993 
 C                    -1    4.04584   0.0166    3.1428 
 C                    0     4.80882  -0.30007   1.83882 
 C                    0     3.91081  -0.35268   0.6321 
 C                    0     2.55114  -0.13141   0.48361 
 N                    0     4.36271  -0.6656   -0.65776 
 C                    0     3.31209  -0.62956  -1.53053 
 N                    0     2.18231  -0.30811  -0.8702 
 H                    0    -5.4194   -3.44458   1.87605 
 H                    0    -4.70972  -1.85836   1.52351 
 H                    0    -3.93173  -2.94942   2.69228 
 H                    0    -4.26062  -3.53559  -0.33861 
 H                    0    -3.47996  -4.61251   0.80919 
 H                    0    -2.48222  -1.72727  -1.57863 
 H                    0    -1.25505  -3.44541   2.07089 
 H                    0     0.67877  -1.99322   1.24877 
 H                    0    -3.35818   2.92462   2.26624 
 H                    0    -3.98879   4.58159   2.23263 
 H                    0    -2.27258   4.30263   2.55566 
 H                    0    -3.75899   3.73492  -0.10703 
 H                    0    -2.68335   5.09785   0.16116 
 H                    0    -2.48473   1.36748  -0.97154 
 H                    0    -0.05064   4.37781   0.70009 
 H                    0     1.5179    2.53361  -0.1324 
 H                    0     3.55043   0.99437   3.09352 
 H                    0     3.29432  -0.75129   3.36633 
 H                    0     4.74559   0.0454    3.98353 
 H                    0     5.32984  -1.26231   1.94537 
 H                    0     5.58964   0.45733   1.67879 
 H                    0     1.83997   0.1549    1.24028 
 H                    0     5.32255  -0.88258  -0.90725 
 H                    0     3.40202  -0.82986  -2.5866 
 O                    0    -0.63998  -0.17745  -3.37902 
 H                    0    -0.34672  -0.67491  -4.17066 
 H                    0    -1.49839   0.23762  -3.55908 
 Mn                   0     0.25485  -0.17153  -1.48313 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.4753         Frozen                          !
 ! Y1    R(1,-2)                -2.9074         Frozen                          !
 ! Z1    R(1,-3)                 1.7399         Frozen                          !
 ! X8    R(8,-1)                -3.1312         Frozen                          !
 ! Y8    R(8,-2)                 3.9545         Frozen                          !
 ! Z8    R(8,-3)                 1.9677         Frozen                          !
 ! X15   R(15,-1)                4.0458         Frozen                          !
 ! Y15   R(15,-2)                0.0166         Frozen                          !
 ! Z15   R(15,-3)                3.1428         Frozen                          !
 ! R1    R(1,2)                  1.554          estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0947         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0965         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0974         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5023         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0954         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0983         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3844         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4026         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4126         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0771         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.362          estimate D2E/DX2                !
 ! R13   R(5,28)                 1.015          estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3488         estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0764         estimate D2E/DX2                !
 ! R16   R(7,49)                 1.9566         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.554          estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0961         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0949         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.0973         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5026         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0955         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0983         estimate D2E/DX2                !
 ! R24   R(10,11)                1.384          estimate D2E/DX2                !
 ! R25   R(10,12)                1.4034         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4112         estimate D2E/DX2                !
 ! R27   R(11,35)                1.0782         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3636         estimate D2E/DX2                !
 ! R29   R(12,36)                1.015          estimate D2E/DX2                !
 ! R30   R(13,14)                1.3491         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0772         estimate D2E/DX2                !
 ! R32   R(14,49)                1.9557         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5436         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0972         estimate D2E/DX2                !
 ! R35   R(15,39)                1.0975         estimate D2E/DX2                !
 ! R36   R(15,40)                1.0942         estimate D2E/DX2                !
 ! R37   R(16,17)                1.5051         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0994         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0995         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3855         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4021         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4142         estimate D2E/DX2                !
 ! R43   R(18,43)                1.0772         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3663         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0152         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3475         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0787         estimate D2E/DX2                !
 ! R48   R(21,49)                2.0272         estimate D2E/DX2                !
 ! R49   R(46,47)                0.9799         estimate D2E/DX2                !
 ! R50   R(46,48)                0.9703         estimate D2E/DX2                !
 ! R51   R(46,49)                2.0965         estimate D2E/DX2                !
 ! A1    A(2,1,22)             109.7158         estimate D2E/DX2                !
 ! A2    A(2,1,23)             111.254          estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.9171         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.0333         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.4843         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2853         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.3885         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.6723         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.5632         estimate D2E/DX2                !
 ! A10   A(3,2,25)             108.6382         estimate D2E/DX2                !
 ! A11   A(3,2,26)             109.9684         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.4293         estimate D2E/DX2                !
 ! A13   A(2,3,4)              132.3209         estimate D2E/DX2                !
 ! A14   A(2,3,5)              122.9771         estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.6094         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.6403         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.711          estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.6201         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.7718         estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.009          estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.2054         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.4532         estimate D2E/DX2                !
 ! A23   A(5,6,29)             124.2868         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.2022         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.5245         estimate D2E/DX2                !
 ! A26   A(4,7,49)             122.9507         estimate D2E/DX2                !
 ! A27   A(6,7,49)             130.0877         estimate D2E/DX2                !
 ! A28   A(9,8,30)             111.2085         estimate D2E/DX2                !
 ! A29   A(9,8,31)             109.6978         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.8742         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.0597         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.3094         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.5465         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.5786         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4142         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.6886         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.5504         estimate D2E/DX2                !
 ! A38   A(10,9,34)            109.9903         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.4225         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.9697         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.2971         estimate D2E/DX2                !
 ! A42   A(11,10,12)           104.6093         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.6788         estimate D2E/DX2                !
 ! A44   A(10,11,35)           127.4184         estimate D2E/DX2                !
 ! A45   A(14,11,35)           122.9011         estimate D2E/DX2                !
 ! A46   A(10,12,13)           109.7387         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.0326         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.216          estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.3548         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.5342         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.0702         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.6166         estimate D2E/DX2                !
 ! A53   A(11,14,49)           124.4699         estimate D2E/DX2                !
 ! A54   A(13,14,49)           128.8216         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.5949         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.5305         estimate D2E/DX2                !
 ! A57   A(16,15,40)           109.777          estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.8742         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.4456         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.4478         estimate D2E/DX2                !
 ! A61   A(15,16,17)           112.9257         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.3855         estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.4296         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.26           estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.3348         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.288          estimate D2E/DX2                !
 ! A67   A(16,17,18)           131.7472         estimate D2E/DX2                !
 ! A68   A(16,17,19)           123.5778         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.675          estimate D2E/DX2                !
 ! A70   A(17,18,21)           109.7896         estimate D2E/DX2                !
 ! A71   A(17,18,43)           127.9562         estimate D2E/DX2                !
 ! A72   A(21,18,43)           122.2408         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.5066         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.3461         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.1469         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7535         estimate D2E/DX2                !
 ! A77   A(19,20,45)           123.8064         estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.4398         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.275          estimate D2E/DX2                !
 ! A80   A(18,21,49)           121.9369         estimate D2E/DX2                !
 ! A81   A(20,21,49)           131.6895         estimate D2E/DX2                !
 ! A82   A(47,46,48)           109.3904         estimate D2E/DX2                !
 ! A83   A(47,46,49)           127.1782         estimate D2E/DX2                !
 ! A84   A(48,46,49)           122.9693         estimate D2E/DX2                !
 ! A85   A(7,49,14)            105.8204         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.83           estimate D2E/DX2                !
 ! A87   A(7,49,46)            107.4242         estimate D2E/DX2                !
 ! A88   A(14,49,21)           102.6975         estimate D2E/DX2                !
 ! A89   A(14,49,46)           102.8533         estimate D2E/DX2                !
 ! A90   A(21,49,46)           132.7709         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           179.0473         estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.094          estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.3811         estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            59.5597         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.3936         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -177.8687         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -61.7302         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          177.3165         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           60.8414         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -106.1841         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             69.7472         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            15.3612         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.7075         estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           131.4732         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.5955         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            176.4499         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -5.4753         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.0235         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           178.0513         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -176.7034         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             4.5948         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.1888         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.513          estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.1484         estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -173.2536         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -178.3402         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)            8.5546         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)             -0.2922         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -177.6738         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           178.4064         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            1.0249         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)              0.2668         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           172.7006         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.5857         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)           -9.9805         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           86.0409         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -166.5712         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -23.3046         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -85.3072         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           22.0807         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          165.3473         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -59.6603         estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.128          estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.5184         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -179.1404         estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.3521         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.0383         estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5984         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -177.6133         estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.2229         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.4922         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.8068         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.79           estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         164.911          estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -135.8559         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          48.8451         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -176.1541         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           3.3815         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)         -0.2135         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)        179.3221         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         176.3439         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -4.898          estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.0458         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.7123         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)          0.3968         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        177.1745         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)       -179.1639         estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -2.3862         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)          0.2997         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.0947         estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.4557         estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.6606         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)         -0.4204         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -177.0105         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -178.1732         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          5.2368         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -57.1029         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -164.5864         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         55.4717         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         118.9328         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)         11.4493         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -128.4926         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.8128         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.2836         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.2183         estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         61.2042         estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.6994         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -176.7646         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8233         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.2731         estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.7921         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          2.1947         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.8383         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        124.1689         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -55.864          estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8897         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.0774         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.9479         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          1.3737         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.0804         estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -178.598          estimate D2E/DX2                !
 ! D102  D(16,17,19,20)       -179.9504         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.1455         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)          0.0242         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)        179.8291         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.1562         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.625          estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        178.6118         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.607          estimate D2E/DX2                !
 ! D110  D(17,19,20,21)         -0.1253         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)        179.7059         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)       -179.9307         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)         -0.0994         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.1699         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -176.1717         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)       -179.6558         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.0026         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -58.1506         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         51.6            estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        172.8698         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.7104         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -132.539          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)        -11.2692         estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -93.3933         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        155.2183         estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         34.0068         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          77.9603         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -33.4282         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -154.6397         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.666418   -3.554397    0.581409
      3          6           0       -2.365543   -2.847353    0.327304
      4          6           0       -1.947471   -1.999700   -0.684254
      5          7           0       -1.285478   -2.891272    1.221053
      6          6           0       -0.275050   -2.101875    0.761809
      7          7           0       -0.640860   -1.539282   -0.408213
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.863973    4.050980    0.439834
     10          6           0       -1.708893    3.196000    0.001086
     11          6           0       -1.655482    1.961153   -0.621514
     12          7           0       -0.368372    3.519001    0.262298
     13          6           0        0.442172    2.518098   -0.185482
     14          7           0       -0.311854    1.546388   -0.739934
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.808824   -0.300066    1.838822
     17          6           0        3.910810   -0.352675    0.632099
     18          6           0        2.551141   -0.131413    0.483609
     19          7           0        4.362713   -0.665599   -0.657764
     20          6           0        3.312089   -0.629563   -1.530526
     21          7           0        2.182313   -0.308115   -0.870202
     22          1           0       -5.419404   -3.444580    1.876048
     23          1           0       -4.709719   -1.858360    1.523513
     24          1           0       -3.931732   -2.949416    2.692275
     25          1           0       -4.260622   -3.535587   -0.338614
     26          1           0       -3.479958   -4.612505    0.809191
     27          1           0       -2.482223   -1.727274   -1.578626
     28          1           0       -1.255051   -3.445414    2.070888
     29          1           0        0.678770   -1.993222    1.248771
     30          1           0       -3.358184    2.924619    2.266238
     31          1           0       -3.988788    4.581593    2.232630
     32          1           0       -2.272582    4.302633    2.555657
     33          1           0       -3.758989    3.734917   -0.107032
     34          1           0       -2.683350    5.097845    0.161164
     35          1           0       -2.484726    1.367477   -0.971537
     36          1           0       -0.050643    4.377807    0.700085
     37          1           0        1.517905    2.533606   -0.132402
     38          1           0        3.550430    0.994370    3.093518
     39          1           0        3.294316   -0.751294    3.366331
     40          1           0        4.745586    0.045395    3.983530
     41          1           0        5.329839   -1.262307    1.945368
     42          1           0        5.589638    0.457332    1.678793
     43          1           0        1.839971    0.154903    1.240282
     44          1           0        5.322552   -0.882580   -0.907253
     45          1           0        3.402021   -0.829863   -2.586597
     46          8           0       -0.639978   -0.177445   -3.379020
     47          1           0       -0.346722   -0.674912   -4.170661
     48          1           0       -1.498385    0.237625   -3.559077
     49         25           0        0.254847   -0.171531   -1.483126
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553975   0.000000
     3  C    2.539667   1.502250   0.000000
     4  C    3.618033   2.640789   1.384395   0.000000
     5  N    3.231747   2.552990   1.402590   2.205296   0.000000
     6  C    4.387182   3.693744   2.261569   2.213262   1.361990
     7  N    4.603132   3.767498   2.286168   1.412592   2.213123
     8  C    6.996060   7.654535   7.038637   6.624690   7.129441
     9  C    7.259891   7.648903   6.917232   6.222080   7.162180
    10  C    6.923021   7.052413   6.087670   5.246132   6.222739
    11  C    6.101687   5.992677   4.952391   3.972096   5.203652
    12  N    7.768461   7.811011   6.672584   5.817694   6.546136
    13  C    7.571307   7.371827   6.077358   5.135140   5.850162
    14  N    6.581799   6.246363   4.966044   3.905519   4.948357
    15  C    9.117422   8.876464   7.565384   7.391315   6.369595
    16  C    9.643781   9.165232   7.761759   7.409601   6.651053
    17  C    8.836305   8.226055   6.760838   6.226149   5.813153
    18  C    7.658651   7.098198   5.619123   5.009182   4.783334
    19  N    9.427854   8.622509   7.141418   6.449725   6.354970
    20  C    8.747981   7.855857   6.372255   5.500584   5.815852
    21  N    7.608704   6.844938   5.344600   4.466671   4.803293
    22  H    1.094741   2.181997   3.475825   4.549412   4.221909
    23  H    1.096520   2.202856   2.811438   3.538958   3.589403
    24  H    1.097382   2.211820   2.838389   4.029913   3.028289
    25  H    2.181920   1.095388   2.123308   2.798050   3.420407
    26  H    2.182673   1.098293   2.142405   3.377225   2.819223
    27  H    4.046912   3.066993   2.213766   1.077069   3.259646
    28  H    3.281579   2.836391   2.151965   3.187529   1.014996
    29  H    5.257478   4.665115   3.293400   3.260946   2.159984
    30  H    5.961364   6.701589   6.169317   5.911381   6.262038
    31  H    7.520977   8.308115   7.839288   7.482553   8.010923
    32  H    7.583039   8.220301   7.489760   7.093808   7.382941
    33  H    6.931455   7.322337   6.742153   6.041574   7.196420
    34  H    8.353917   8.718046   7.953288   7.185499   8.179451
    35  H    5.439573   5.294608   4.412027   3.421849   4.937873
    36  H    8.586810   8.718243   7.596096   6.796097   7.391599
    37  H    8.308341   8.028108   6.651859   5.732733   6.254606
    38  H    9.025977   8.892967   7.576906   7.311834   6.479995
    39  H    8.225614   8.004061   6.757452   6.741075   5.491469
    40  H    9.938678   9.761903   8.503184   8.412350   7.254586
    41  H    9.944283   9.383320   8.021808   7.772895   6.851319
    42  H   10.612621  10.147552   8.719655   8.272183   7.660933
    43  H    7.036318   6.671832   5.247230   4.763493   4.364400
    44  H   10.349135   9.495067   8.030646   7.358731   7.227073
    45  H    9.224227   8.211101   6.769481   5.796938   6.381242
    46  O    6.954527   6.020643   4.882911   3.505982   5.379795
    47  H    7.547420   6.472557   5.387655   4.058632   5.904583
    48  H    6.843406   6.018590   5.037163   3.670410   5.717077
    49  Mn   6.344048   5.575160   4.159823   2.971633   4.133059
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348806   0.000000
     8  C    6.803789   6.482928   0.000000
     9  C    6.683099   6.075562   1.554009   0.000000
    10  C    5.540946   4.871459   2.542773   1.502565   0.000000
    11  C    4.508589   3.650754   3.585391   2.637098   1.383954
    12  N    5.643799   5.109801   3.275841   2.557840   1.403409
    13  C    4.770316   4.205342   4.412288   3.697477   2.263059
    14  N    3.945429   3.120840   4.591168   3.765388   2.285180
    15  C    5.369088   6.082399   8.270311   8.445573   7.286690
    16  C    5.500204   6.023610   9.009000   8.930878   7.621049
    17  C    4.538497   4.817467   8.362149   8.082502   6.676252
    18  C    3.456511   3.600876   7.154455   6.842352   5.427006
    19  N    5.058352   5.085405   9.186786   8.699186   7.225678
    20  C    4.504450   4.208680   8.646794   7.995846   6.495462
    21  N    3.452488   3.114404   7.379491   6.795800   5.308431
    22  H    5.432197   5.628720   7.745379   8.048377   7.834583
    23  H    4.506193   4.515416   6.039744   6.285017   6.072009
    24  H    4.220941   4.736174   6.987862   7.430959   7.067507
    25  H    4.376214   4.134338   7.918087   7.753232   7.207009
    26  H    4.071479   4.357436   8.652025   8.693207   8.047513
    27  H    3.238761   2.189937   6.729042   6.132547   5.228016
    28  H    2.116408   3.186927   7.634761   7.838679   6.971257
    29  H    1.076434   2.166352   7.099878   7.052502   5.846852
    30  H    6.085611   5.870515   1.096067   2.201973   2.815088
    31  H    7.786135   7.459744   1.094939   2.181943   3.478157
    32  H    6.944476   6.750927   1.097344   2.211284   2.840461
    33  H    6.852799   6.134380   2.178681   1.095451   2.122502
    34  H    7.615554   6.967598   2.184301   1.098275   2.142944
    35  H    4.463581   3.488040   3.968568   3.055648   2.211653
    36  H    6.483860   6.048853   3.357938   2.844182   2.152919
    37  H    5.049949   4.617874   5.295602   4.672336   3.296787
    38  H    5.445906   6.020666   7.394204   7.584818   6.486199
    39  H    4.620387   5.509421   8.086300   8.339709   7.206810
    40  H    6.340113   7.128282   9.021573   9.300961   8.212580
    41  H    5.789686   6.423807   9.940068   9.881103   8.555727
    42  H    6.464130   6.867399   9.400362   9.268919   7.973930
    43  H    3.129744   3.426707   6.299103   6.160132   4.835113
    44  H    5.967043   6.020181  10.155222   9.652660   8.179310
    45  H    5.133292   4.646883   9.290558   8.499681   7.001793
    46  O    4.580728   3.268072   7.201819   6.116321   4.893651
    47  H    5.135234   3.871650   8.177030   7.065923   5.851747
    48  H    5.063583   3.717620   6.857558   5.691906   4.633687
    49  Mn   3.007782   1.956649   6.355900   5.590565   4.171262
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205599   0.000000
    13  C    2.213699   1.363559   0.000000
    14  N    1.411166   2.213338   1.349145   0.000000
    15  C    7.103266   6.328455   5.506483   6.033684   0.000000
    16  C    7.276924   6.623749   5.577410   6.023347   1.543628
    17  C    6.157025   5.782562   4.576159   4.829058   2.541303
    18  C    4.826573   4.679536   3.451861   3.536780   3.054067
    19  N    6.566568   6.382833   5.072438   5.172158   3.874287
    20  C    5.675815   5.828430   4.466916   4.300321   4.774504
    21  N    4.465433   4.736598   3.388866   3.110790   4.436479
    22  H    7.044635   8.752633   8.611708   7.605274  10.157519
    23  H    5.340242   7.025237   6.972519   6.004724   9.099302
    24  H    6.346354   7.774493   7.570088   6.715343   8.523017
    25  H    6.089412   8.079475   7.667256   6.448278   9.681711
    26  H    6.970554   8.723672   8.198657   7.097086   9.138486
    27  H    3.899238   5.948173   5.340049   4.016313   8.243089
    28  H    6.053127   7.249846   6.598124   5.805895   6.421366
    29  H    4.958204   5.696862   4.739733   4.179129   4.354752
    30  H    3.488062   3.648019   4.540803   4.496300   8.002778
    31  H    4.522959   4.256609   5.453318   5.618581   9.285621
    32  H    3.994716   3.082141   4.250682   4.722527   7.657495
    33  H    2.799227   3.417500   4.374535   4.131945   9.235940
    34  H    3.392335   2.803944   4.067450   4.364496   8.943778
    35  H    1.078245   3.260423   3.241688   2.192492   7.835871
    36  H    3.187844   1.014967   2.117926   3.187290   6.462826
    37  H    3.261490   2.164447   1.077153   2.166036   4.842800
    38  H    6.468203   5.454042   4.768108   5.469672   1.097219
    39  H    6.910918   6.425397   5.607052   5.928340   1.097456
    40  H    8.114816   7.215682   6.481843   7.081086   1.094214
    41  H    8.110135   7.626482   6.536151   6.850424   2.172121
    42  H    7.748849   6.846763   5.849674   6.470231   2.172761
    43  H    4.352818   4.141303   3.093758   3.238493   2.916255
    44  H    7.540651   7.288922   5.991968   6.137948   4.340675
    45  H    6.101611   6.422202   5.072957   4.780125   5.827262
    46  O    3.634376   5.195833   4.316907   3.169233   8.032973
    47  H    4.610654   6.102499   5.167139   4.087209   8.559175
    48  H    3.409473   5.162099   4.510817   3.326904   8.700713
    49  Mn   2.989996   4.129762   2.992169   1.955691   5.983827
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505117   0.000000
    18  C    2.638594   1.385535   0.000000
    19  N    2.562337   1.402100   2.206781   0.000000
    20  C    3.701526   2.260991   2.209963   1.366317   0.000000
    21  N    3.773253   2.290545   1.414235   2.219700   1.347498
    22  H   10.700748   9.907582   8.743315  10.480113   9.786115
    23  H    9.650407   8.796319   7.535504   9.406895   8.671015
    24  H    9.173045   8.514274   7.405875   9.232356   8.699811
    25  H    9.872420   8.823011   7.659279   9.093987   8.198267
    26  H    9.400062   8.532348   7.520661   8.901546   8.214013
    27  H    8.177728   6.902731   5.668715   6.987724   5.897570
    28  H    6.835031   6.190418   5.290477   6.836094   6.462040
    29  H    4.502475   3.676651   2.749105   4.355330   4.064287
    30  H    8.790978   8.139370   6.887469   9.002872   8.458143
    31  H   10.068945   9.450521   8.248768  10.277888   9.727297
    32  H    8.476143   7.975357   6.871860   8.890251   8.497765
    33  H    9.668240   8.722416   7.423955   9.253642   8.430609
    34  H    9.385343   8.568134   7.406012   9.139746   8.462288
    35  H    7.992164   6.814210   5.451979   7.149774   6.156598
    36  H    6.840587   6.170510   5.210490   6.837939   6.430968
    37  H    4.769232   3.826366   2.923932   4.313219   3.896087
    38  H    2.198495   2.828956   3.012904   4.181796   4.906704
    39  H    2.197868   2.831076   3.040831   4.164392   4.898403
    40  H    2.173272   3.476694   4.134767   4.711020   5.737185
    41  H    1.099416   2.136761   3.337188   2.840368   4.068602
    42  H    1.099515   2.137790   3.317763   2.868069   4.082683
    43  H    3.062570   2.217182   1.077169   3.261906   3.234176
    44  H    2.853799   2.154859   3.190528   1.015192   2.120011
    45  H    4.673769   3.293414   3.261593   2.161089   1.078653
    46  O    7.545221   6.068727   5.010515   5.715807   4.386362
    47  H    7.926794   6.426268   5.509558   5.875314   4.512125
    48  H    8.319094   6.868319   5.733948   6.601963   5.292230
    49  Mn   5.638312   4.227653   3.023676   4.218991   3.091726
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.669799   0.000000
    23  H    7.458769   1.773142   0.000000
    24  H    7.553096   1.767649   1.778109   0.000000
    25  H    7.225688   2.501157   2.546035   3.104521   0.000000
    26  H    7.308177   2.502736   3.099659   2.552640   1.756886
    27  H    4.926842   4.848809   3.821281   4.672826   2.823177
    28  H    5.505282   4.168908   3.840975   2.792267   3.853218
    29  H    3.096817   6.299813   5.397174   4.924910   5.412604
    30  H    7.140373   6.705787   5.025452   5.917327   7.023810
    31  H    8.462818   8.160470   6.518863   7.545238   8.519025
    32  H    7.269223   8.389497   6.705429   7.440676   8.588760
    33  H    7.226867   7.631171   5.903161   7.248881   7.291467
    34  H    7.345938   9.132352   7.372310   8.527802   8.790547
    35  H    4.959751   6.314822   4.645631   5.844049   5.253040
    36  H    5.423076   9.560137   7.827822   8.527595   9.023559
    37  H    3.010177   9.375438   7.798379   8.230485   8.382661
    38  H    4.390818  10.081886   8.878797   8.467419   9.659843
    39  H    4.402406   9.241410   8.287710   7.582998   8.863182
    40  H    5.500368  10.952097   9.953831   9.269956  10.612075
    41  H    4.329531  10.968744  10.066079   9.443564  10.117377
    42  H    4.323558  11.681731  10.557618  10.163148  10.818547
    43  H    2.187630   8.127669   6.857980   6.712499   7.302730
    44  H    3.192567  11.388601  10.368569  10.142494   9.959870
    45  H    2.169313  10.225922   9.151564   9.281321   8.431516
    46  O    3.778435   7.818749   6.589620   7.441780   5.799159
    47  H    4.174157   8.364560   7.270482   8.070041   6.179536
    48  H    4.590798   7.646804   6.366988   7.426830   5.677892
    49  Mn   2.027179   7.361660   6.044186   6.532845   5.745976
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875785   0.000000
    28  H    2.811439   4.216267   0.000000
    29  H    4.934460   4.249327   2.554291   0.000000
    30  H    7.677634   6.098393   6.711084   6.443400   0.000000
    31  H    9.317539   7.523112   8.481292   8.122947   1.773232
    32  H    9.164474   7.314098   7.829598   7.075042   1.777981
    33  H    8.402190   5.799246   7.910132   7.371803   2.539614
    34  H    9.764499   7.046246   8.869857   7.922751   3.099943
    35  H    6.318360   3.153736   5.825149   5.121696   3.697405
    36  H    9.622776   6.955366   8.033211   6.436078   3.937565
    37  H    8.771097   6.020605   6.949277   4.806658   5.448175
    38  H    9.278014   8.101183   6.621940   4.535992   7.220748
    39  H    8.206016   7.666391   5.443638   3.587133   7.679733
    40  H    9.971561   9.290918   7.200805   5.307905   8.769841
    41  H    9.493537   8.582717   6.938479   4.759404   9.649614
    42  H   10.426746   8.974309   7.888912   5.505158   9.300329
    43  H    7.156512   5.492740   4.819891   2.441905   5.978690
    44  H    9.713017   7.879008   7.661743   5.238957   9.996049
    45  H    8.555781   6.037025   7.086719   4.845570   9.129431
    46  O    6.728771   3.006202   6.384311   5.143208   6.991450
    47  H    7.079600   3.519442   6.888953   5.670963   7.966128
    48  H    6.821449   2.958200   6.732049   5.729929   6.679303
    49  Mn   6.239050   3.149764   5.062521   3.310820   6.057877
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768481   0.000000
    33  H    2.498737   3.101874   0.000000
    34  H    2.502330   2.556304   1.756844   0.000000
    35  H    4.781153   4.593609   2.824162   3.903602   0.000000
    36  H    4.230746   2.895827   3.849231   2.782093   4.216772
    37  H    6.333347   4.972214   5.411968   4.930725   4.252653
    38  H    8.393396   6.718733   8.436926   8.018555   7.286081
    39  H    9.097723   7.562389   9.052042   8.956452   7.530180
    40  H    9.996601   8.331721  10.132772   9.763546   8.864423
    41  H   11.003203   9.441282  10.573144  10.384899   8.745943
    42  H   10.443300   8.796007  10.066209   9.606243   8.546811
    43  H    7.386120   5.987234   6.780864   6.786576   5.006544
    44  H   11.243536   9.826711  10.219394  10.049949   8.125299
    45  H   10.350500   9.218807   8.846780   8.928586   6.487719
    46  O    8.084156   7.612942   5.978354   6.673602   3.403800
    47  H    9.049730   8.586515   6.899510   7.586123   4.356238
    48  H    7.656111   7.383336   5.409066   6.234267   2.990786
    49  Mn   7.376142   6.535886   5.767569   6.253241   3.183635
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560166   0.000000
    38  H    5.490345   4.111808   0.000000
    39  H    6.678719   5.117357   1.785319   0.000000
    40  H    7.249456   5.792238   1.766656   1.766871   0.000000
    41  H    7.893743   5.766882   3.094694   2.534487   2.491092
    42  H    6.938354   4.916336   2.539336   3.094684   2.488760
    43  H    4.658235   2.765180   2.657979   2.730640   3.997499
    44  H    7.689371   5.171660   4.761252   4.732282   5.011365
    45  H    7.059956   4.570108   5.967709   5.954421   6.762973
    46  O    6.143023   4.748346   7.799129   7.829926   9.124752
    47  H    7.024372   5.484429   8.410861   8.370738   9.640606
    48  H    6.113717   5.109955   8.385715   8.479931   9.793623
    49  Mn   5.055315   3.276818   5.758980   5.752541   7.078002
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759464   0.000000
    43  H    3.832075   3.787315   0.000000
    44  H    2.877793   2.924779   4.220977   0.000000
    45  H    4.943905   4.963476   4.249090   2.551748   0.000000
    46  O    8.072468   8.049381   5.253433   6.492966   4.170292
    47  H    8.365058   8.410616   5.894788   6.544741   4.072633
    48  H    8.897941   8.816101   5.846821   7.403528   5.108740
    49  Mn   6.220924   6.233233   3.167985   5.149646   3.399375
                   46         47         48         49
    46  O    0.000000
    47  H    0.979882   0.000000
    48  H    0.970344   1.591567   0.000000
    49  Mn   2.096464   2.799665   2.747873   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.475266   -2.907442   -1.739879
      2          6           0        3.666418   -3.554397   -0.581409
      3          6           0        2.365543   -2.847353   -0.327304
      4          6           0        1.947471   -1.999700    0.684254
      5          7           0        1.285478   -2.891272   -1.221053
      6          6           0        0.275050   -2.101875   -0.761809
      7          7           0        0.640860   -1.539282    0.408213
      8          6           0        3.131202    3.954517   -1.967651
      9          6           0        2.863973    4.050980   -0.439834
     10          6           0        1.708893    3.196000   -0.001086
     11          6           0        1.655482    1.961153    0.621514
     12          7           0        0.368372    3.519001   -0.262298
     13          6           0       -0.442172    2.518098    0.185482
     14          7           0        0.311854    1.546388    0.739934
     15          6           0       -4.045836    0.016600   -3.142800
     16          6           0       -4.808824   -0.300066   -1.838822
     17          6           0       -3.910810   -0.352675   -0.632099
     18          6           0       -2.551141   -0.131413   -0.483609
     19          7           0       -4.362713   -0.665599    0.657764
     20          6           0       -3.312089   -0.629563    1.530526
     21          7           0       -2.182313   -0.308115    0.870202
     22          1           0        5.419404   -3.444580   -1.876048
     23          1           0        4.709719   -1.858360   -1.523513
     24          1           0        3.931732   -2.949416   -2.692275
     25          1           0        4.260622   -3.535587    0.338614
     26          1           0        3.479958   -4.612505   -0.809191
     27          1           0        2.482223   -1.727274    1.578626
     28          1           0        1.255051   -3.445414   -2.070888
     29          1           0       -0.678770   -1.993222   -1.248771
     30          1           0        3.358184    2.924619   -2.266238
     31          1           0        3.988788    4.581593   -2.232630
     32          1           0        2.272582    4.302633   -2.555657
     33          1           0        3.758989    3.734917    0.107032
     34          1           0        2.683350    5.097845   -0.161164
     35          1           0        2.484726    1.367477    0.971537
     36          1           0        0.050643    4.377807   -0.700085
     37          1           0       -1.517905    2.533606    0.132402
     38          1           0       -3.550429    0.994370   -3.093518
     39          1           0       -3.294316   -0.751294   -3.366331
     40          1           0       -4.745586    0.045395   -3.983530
     41          1           0       -5.329839   -1.262306   -1.945368
     42          1           0       -5.589638    0.457332   -1.678793
     43          1           0       -1.839971    0.154903   -1.240282
     44          1           0       -5.322552   -0.882580    0.907253
     45          1           0       -3.402021   -0.829863    2.586597
     46          8           0        0.639978   -0.177445    3.379020
     47          1           0        0.346722   -0.674912    4.170661
     48          1           0        1.498385    0.237625    3.559077
     49         25           0       -0.254847   -0.171531    1.483126
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2079172      0.1608470      0.1257358
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2129.1780907906 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   52201.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.44D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     6 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.34999321     A.U. after   94 cycles
            NFock= 94  Conv=0.41D-08     -V/T= 2.0509
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1099 S= 0.6661
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1099,   after     0.7541

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.44445 -14.62193 -14.62114 -14.62104 -14.59385
 Alpha  occ. eigenvalues --  -14.59356 -14.59340 -10.49952 -10.49864 -10.49806
 Alpha  occ. eigenvalues --  -10.46672 -10.46347 -10.46338 -10.44324 -10.44283
 Alpha  occ. eigenvalues --  -10.44270 -10.39915 -10.39357 -10.39354 -10.36407
 Alpha  occ. eigenvalues --  -10.35771 -10.35704  -3.39091  -2.32373  -2.31853
 Alpha  occ. eigenvalues --   -2.30531  -1.31298  -1.26492  -1.26396  -1.26346
 Alpha  occ. eigenvalues --   -1.12502  -1.12244  -1.12178  -1.01495  -1.01197
 Alpha  occ. eigenvalues --   -1.01163  -0.94575  -0.94256  -0.94219  -0.86441
 Alpha  occ. eigenvalues --   -0.86112  -0.86017  -0.85386  -0.84072  -0.83956
 Alpha  occ. eigenvalues --   -0.83706  -0.82558  -0.82420  -0.81648  -0.76835
 Alpha  occ. eigenvalues --   -0.76612  -0.76556  -0.72189  -0.69758  -0.69415
 Alpha  occ. eigenvalues --   -0.69099  -0.68222  -0.68082  -0.67653  -0.66860
 Alpha  occ. eigenvalues --   -0.66436  -0.66351  -0.65021  -0.64588  -0.64438
 Alpha  occ. eigenvalues --   -0.63770  -0.63160  -0.62888  -0.61534  -0.60924
 Alpha  occ. eigenvalues --   -0.60054  -0.59927  -0.57683  -0.57121  -0.56552
 Alpha  occ. eigenvalues --   -0.55525  -0.55092  -0.54958  -0.54624  -0.54568
 Alpha  occ. eigenvalues --   -0.53864  -0.53520  -0.53420  -0.52975  -0.48077
 Alpha  occ. eigenvalues --   -0.47165  -0.46943  -0.46279  -0.45899  -0.45491
 Alpha virt. eigenvalues --   -0.29455  -0.27986  -0.24539  -0.22754  -0.22526
 Alpha virt. eigenvalues --   -0.22334  -0.19071  -0.18915  -0.18718  -0.18159
 Alpha virt. eigenvalues --   -0.17051  -0.16826  -0.12452  -0.12043  -0.11589
 Alpha virt. eigenvalues --   -0.10901  -0.10442  -0.09777  -0.09268  -0.08383
 Alpha virt. eigenvalues --   -0.07776  -0.07425  -0.06772  -0.06090  -0.05387
 Alpha virt. eigenvalues --   -0.04960  -0.04691  -0.04284  -0.04049  -0.03541
 Alpha virt. eigenvalues --   -0.03203  -0.02438  -0.01460  -0.01321  -0.00886
 Alpha virt. eigenvalues --   -0.00369   0.00183   0.00326   0.00711   0.01554
 Alpha virt. eigenvalues --    0.01815   0.02113   0.02178   0.02223   0.02637
 Alpha virt. eigenvalues --    0.02846   0.03233   0.04172   0.04420   0.04735
 Alpha virt. eigenvalues --    0.05047   0.05145   0.05779   0.07245   0.07440
 Alpha virt. eigenvalues --    0.08296   0.09143   0.09398   0.09867   0.10611
 Alpha virt. eigenvalues --    0.10782   0.11396   0.12100   0.12271   0.12789
 Alpha virt. eigenvalues --    0.13014   0.13606   0.13886   0.14305   0.14651
 Alpha virt. eigenvalues --    0.14910   0.15753   0.15885   0.16316   0.17189
 Alpha virt. eigenvalues --    0.17744   0.18209   0.18953   0.19365   0.20723
 Alpha virt. eigenvalues --    0.21858   0.22307   0.23305   0.23951   0.24407
 Alpha virt. eigenvalues --    0.24838   0.25373   0.25408   0.25779   0.26472
 Alpha virt. eigenvalues --    0.26801   0.27365   0.27985   0.28985   0.29076
 Alpha virt. eigenvalues --    0.30260   0.30641   0.31447   0.32085   0.32988
 Alpha virt. eigenvalues --    0.33169   0.34666   0.35252   0.35465   0.37322
 Alpha virt. eigenvalues --    0.38121   0.39422   0.41059   0.41271   0.42792
 Alpha virt. eigenvalues --    0.43439   0.45160   0.46134   0.46816   0.49666
 Alpha virt. eigenvalues --    0.51855   0.53472   0.54352   0.55385   0.56094
 Alpha virt. eigenvalues --    0.57181   0.58178   0.59253   0.62510   0.63980
 Alpha virt. eigenvalues --    0.64966   0.65874   0.66298   0.66421   0.67440
 Alpha virt. eigenvalues --    0.68266   0.70093   0.73524   0.74496   0.74608
 Alpha virt. eigenvalues --    0.76738   0.78145   0.79755   0.83014   0.83992
 Alpha virt. eigenvalues --    0.85465   0.86522   0.88382   0.88501   0.90463
 Alpha virt. eigenvalues --    0.91537   0.92104   0.92558   0.93061   0.93535
 Alpha virt. eigenvalues --    0.93960   0.94535   0.95293   0.95973   0.96485
 Alpha virt. eigenvalues --    0.97179   0.97393   0.97598   0.98002   0.99117
 Alpha virt. eigenvalues --    0.99152   1.00061   1.01880   1.05195   1.07802
 Alpha virt. eigenvalues --    1.10093   1.10361   1.11799   1.22322   1.25409
 Alpha virt. eigenvalues --    1.26945   1.30473   1.31533   1.34977   1.35609
 Alpha virt. eigenvalues --    1.37910   1.39974   1.46777   1.50391   1.53369
 Alpha virt. eigenvalues --    1.55709  10.48650
  Beta  occ. eigenvalues --  -19.44397 -14.62182 -14.62122 -14.62101 -14.59424
  Beta  occ. eigenvalues --  -14.59398 -14.59316 -10.49981 -10.49835 -10.49781
  Beta  occ. eigenvalues --  -10.46665 -10.46349 -10.46335 -10.44309 -10.44266
  Beta  occ. eigenvalues --  -10.44255 -10.39913 -10.39356 -10.39353 -10.36407
  Beta  occ. eigenvalues --  -10.35772 -10.35704  -3.34199  -2.26832  -2.26335
  Beta  occ. eigenvalues --   -2.26038  -1.31234  -1.26473  -1.26388  -1.26345
  Beta  occ. eigenvalues --   -1.12494  -1.12243  -1.12172  -1.01492  -1.01180
  Beta  occ. eigenvalues --   -1.01146  -0.94572  -0.94243  -0.94206  -0.86415
  Beta  occ. eigenvalues --   -0.86101  -0.86003  -0.85377  -0.84057  -0.83949
  Beta  occ. eigenvalues --   -0.83673  -0.82548  -0.82410  -0.81649  -0.76823
  Beta  occ. eigenvalues --   -0.76597  -0.76541  -0.71791  -0.69643  -0.69406
  Beta  occ. eigenvalues --   -0.69088  -0.68209  -0.68035  -0.67605  -0.66836
  Beta  occ. eigenvalues --   -0.66423  -0.66333  -0.64976  -0.64499  -0.64411
  Beta  occ. eigenvalues --   -0.63771  -0.63116  -0.62880  -0.61484  -0.60743
  Beta  occ. eigenvalues --   -0.59847  -0.59618  -0.57352  -0.57093  -0.56520
  Beta  occ. eigenvalues --   -0.55490  -0.55011  -0.54655  -0.54598  -0.54567
  Beta  occ. eigenvalues --   -0.53816  -0.53446  -0.53314  -0.52903  -0.46813
  Beta  occ. eigenvalues --   -0.46536  -0.46128  -0.45139  -0.44082
  Beta virt. eigenvalues --   -0.28180  -0.26744  -0.25989  -0.24529  -0.22515
  Beta virt. eigenvalues --   -0.22084  -0.21855  -0.18998  -0.18684  -0.18640
  Beta virt. eigenvalues --   -0.18143  -0.16980  -0.16776  -0.12461  -0.12174
  Beta virt. eigenvalues --   -0.11561  -0.10937  -0.10390  -0.09740  -0.09188
  Beta virt. eigenvalues --   -0.08396  -0.07692  -0.07355  -0.06708  -0.05888
  Beta virt. eigenvalues --   -0.05330  -0.04811  -0.04336  -0.04261  -0.04041
  Beta virt. eigenvalues --   -0.03456  -0.03138  -0.02390  -0.01499  -0.01280
  Beta virt. eigenvalues --   -0.00869  -0.00295   0.00178   0.00358   0.00746
  Beta virt. eigenvalues --    0.01595   0.01889   0.02131   0.02186   0.02265
  Beta virt. eigenvalues --    0.02643   0.02891   0.03258   0.04177   0.04432
  Beta virt. eigenvalues --    0.04736   0.05077   0.05176   0.05803   0.07301
  Beta virt. eigenvalues --    0.07488   0.08485   0.09161   0.09455   0.09888
  Beta virt. eigenvalues --    0.10629   0.10783   0.11431   0.12123   0.12315
  Beta virt. eigenvalues --    0.12816   0.13067   0.13616   0.13926   0.14322
  Beta virt. eigenvalues --    0.14672   0.14962   0.15878   0.16068   0.16366
  Beta virt. eigenvalues --    0.17220   0.17814   0.18357   0.19131   0.19393
  Beta virt. eigenvalues --    0.20759   0.21981   0.22416   0.23318   0.23991
  Beta virt. eigenvalues --    0.24443   0.24801   0.25427   0.25462   0.25804
  Beta virt. eigenvalues --    0.26589   0.26859   0.27445   0.28036   0.29019
  Beta virt. eigenvalues --    0.29139   0.30278   0.30748   0.31485   0.32231
  Beta virt. eigenvalues --    0.33013   0.33173   0.34693   0.35282   0.35633
  Beta virt. eigenvalues --    0.37349   0.38324   0.39705   0.41044   0.41247
  Beta virt. eigenvalues --    0.42835   0.43467   0.45242   0.46157   0.46875
  Beta virt. eigenvalues --    0.50026   0.51912   0.53729   0.54427   0.55660
  Beta virt. eigenvalues --    0.56279   0.57440   0.58553   0.59533   0.62594
  Beta virt. eigenvalues --    0.64057   0.65040   0.66205   0.66509   0.66647
  Beta virt. eigenvalues --    0.67571   0.68376   0.70620   0.73598   0.74562
  Beta virt. eigenvalues --    0.74661   0.76789   0.78241   0.79778   0.83322
  Beta virt. eigenvalues --    0.84351   0.85601   0.86534   0.88381   0.88738
  Beta virt. eigenvalues --    0.90625   0.91672   0.92110   0.92558   0.93061
  Beta virt. eigenvalues --    0.93529   0.93981   0.94535   0.95299   0.95992
  Beta virt. eigenvalues --    0.96498   0.97167   0.97426   0.97603   0.98007
  Beta virt. eigenvalues --    0.99114   0.99155   1.00066   1.01893   1.05219
  Beta virt. eigenvalues --    1.07820   1.10100   1.10366   1.11802   1.22330
  Beta virt. eigenvalues --    1.25438   1.26972   1.30476   1.31539   1.34972
  Beta virt. eigenvalues --    1.35609   1.37935   1.40006   1.46823   1.50424
  Beta virt. eigenvalues --    1.53435   1.55743  10.47556
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.310347   0.327590  -0.076349  -0.010061  -0.001778   0.000590
     2  C    0.327590   5.253393   0.327215  -0.043691  -0.040548   0.001270
     3  C   -0.076349   0.327215   4.774991   0.486622   0.372167  -0.076698
     4  C   -0.010061  -0.043691   0.486622   5.396578  -0.052819  -0.207767
     5  N   -0.001778  -0.040548   0.372167  -0.052819   6.498389   0.418339
     6  C    0.000590   0.001270  -0.076698  -0.207767   0.418339   5.155180
     7  N   -0.000446   0.001172  -0.104387   0.367486  -0.086652   0.459507
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     9  C    0.000000   0.000000   0.000001  -0.000007   0.000000   0.000002
    10  C   -0.000001   0.000002   0.000023  -0.000045  -0.000003   0.000024
    11  C    0.000004   0.000009  -0.000028  -0.001710  -0.000082   0.000788
    12  N    0.000000   0.000000  -0.000001  -0.000007   0.000000   0.000005
    13  C    0.000000   0.000001   0.000025   0.000311   0.000002  -0.000128
    14  N    0.000001   0.000003   0.000229   0.001469  -0.000042  -0.000402
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000091
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000182
    17  C    0.000000   0.000000  -0.000006   0.000023  -0.000002  -0.001155
    18  C    0.000000  -0.000001  -0.000196   0.000374  -0.000152  -0.001056
    19  N    0.000000   0.000000   0.000000   0.000002  -0.000001  -0.000101
    20  C    0.000000   0.000000  -0.000003  -0.000081  -0.000003   0.000791
    21  N    0.000000   0.000000   0.000009   0.000607   0.000045   0.000461
    22  H    0.373964  -0.027264   0.005398  -0.000057   0.000063  -0.000004
    23  H    0.375187  -0.037457  -0.001846   0.001947  -0.000381  -0.000015
    24  H    0.373930  -0.034520  -0.004647   0.000340   0.002549   0.000161
    25  H   -0.035287   0.376036  -0.028854   0.000457   0.003009   0.000123
    26  H   -0.039347   0.361079  -0.016906   0.002228  -0.005850   0.000617
    27  H    0.000426  -0.002076  -0.010538   0.333610   0.002052   0.005738
    28  H    0.000453  -0.004434  -0.015391   0.008734   0.299841  -0.025718
    29  H   -0.000011  -0.000420  -0.005385   0.007277  -0.021824   0.325204
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000002   0.000001   0.000086   0.001598   0.000002  -0.000017
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000  -0.000001  -0.000001   0.000000  -0.000030
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000014
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000019  -0.000053   0.000063   0.000321
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000004   0.000000  -0.000024
    46  O    0.000000  -0.000002  -0.000092  -0.003563   0.000004   0.000382
    47  H    0.000000   0.000000   0.000003   0.000157   0.000000  -0.000011
    48  H    0.000000   0.000000   0.000011   0.000299   0.000000  -0.000008
    49  Mn   0.000261  -0.002115  -0.003075  -0.007498   0.000013  -0.021281
               7          8          9         10         11         12
     1  C   -0.000446   0.000000   0.000000  -0.000001   0.000004   0.000000
     2  C    0.001172   0.000000   0.000000   0.000002   0.000009   0.000000
     3  C   -0.104387   0.000000   0.000001   0.000023  -0.000028  -0.000001
     4  C    0.367486   0.000000  -0.000007  -0.000045  -0.001710  -0.000007
     5  N   -0.086652   0.000000   0.000000  -0.000003  -0.000082   0.000000
     6  C    0.459507  -0.000001   0.000002   0.000024   0.000788   0.000005
     7  N    6.563887   0.000001   0.000002   0.000189   0.000778  -0.000015
     8  C    0.000001   5.311037   0.327905  -0.076794  -0.011958  -0.002212
     9  C    0.000002   0.327905   5.253279   0.325483  -0.046656  -0.038504
    10  C    0.000189  -0.076794   0.325483   4.765672   0.495138   0.376028
    11  C    0.000778  -0.011958  -0.046656   0.495138   5.386465  -0.054028
    12  N   -0.000015  -0.002212  -0.038504   0.376028  -0.054028   6.499540
    13  C    0.000143   0.000744   0.001139  -0.077186  -0.205000   0.417789
    14  N   -0.015619  -0.000481   0.001023  -0.104394   0.372352  -0.088151
    15  C    0.000003   0.000000   0.000000   0.000000   0.000000  -0.000001
    16  C   -0.000003   0.000000   0.000000   0.000000  -0.000001   0.000001
    17  C    0.000080   0.000000   0.000000  -0.000004  -0.000001  -0.000003
    18  C    0.000160   0.000001  -0.000001  -0.000254   0.000080  -0.000209
    19  N    0.000010   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C    0.000177   0.000000   0.000000  -0.000003  -0.000013  -0.000007
    21  N   -0.012652   0.000000   0.000000   0.000009   0.000819   0.000045
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000054   0.000000   0.000000   0.000000   0.000001   0.000000
    24  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000157   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000178   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.015848   0.000000   0.000001  -0.000009  -0.000533   0.000000
    28  H    0.004328   0.000000   0.000000   0.000000   0.000001   0.000000
    29  H   -0.011559   0.000000   0.000000  -0.000006  -0.000013   0.000000
    30  H    0.000000   0.375646  -0.037029  -0.002595   0.002290  -0.000277
    31  H    0.000000   0.373675  -0.027077   0.005597  -0.000040   0.000050
    32  H    0.000000   0.374887  -0.035293  -0.003892   0.000342   0.002289
    33  H    0.000000  -0.035284   0.376265  -0.028999   0.000335   0.002845
    34  H    0.000000  -0.039120   0.360268  -0.016084   0.003022  -0.005782
    35  H   -0.000420   0.000335  -0.001617  -0.011658   0.337112   0.002078
    36  H    0.000000   0.000243  -0.004522  -0.015497   0.008975   0.300831
    37  H   -0.000010  -0.000008  -0.000411  -0.004661   0.006770  -0.021585
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    39  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000567   0.000000   0.000001   0.000038   0.000065  -0.000018
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000011   0.000000   0.000000   0.000000   0.000002   0.000000
    46  O   -0.003019   0.000000   0.000000  -0.000111  -0.001527   0.000002
    47  H   -0.000023   0.000000   0.000000   0.000002   0.000021   0.000000
    48  H   -0.000046   0.000000  -0.000002   0.000052   0.001440  -0.000003
    49  Mn   0.168620   0.000227  -0.001810  -0.002815  -0.006151  -0.000621
              13         14         15         16         17         18
     1  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
     2  C    0.000001   0.000003   0.000000   0.000000   0.000000  -0.000001
     3  C    0.000025   0.000229   0.000000   0.000000  -0.000006  -0.000196
     4  C    0.000311   0.001469   0.000000   0.000000   0.000023   0.000374
     5  N    0.000002  -0.000042  -0.000001   0.000000  -0.000002  -0.000152
     6  C   -0.000128  -0.000402  -0.000091   0.000182  -0.001155  -0.001056
     7  N    0.000143  -0.015619   0.000003  -0.000003   0.000080   0.000160
     8  C    0.000744  -0.000481   0.000000   0.000000   0.000000   0.000001
     9  C    0.001139   0.001023   0.000000   0.000000   0.000000  -0.000001
    10  C   -0.077186  -0.104394   0.000000   0.000000  -0.000004  -0.000254
    11  C   -0.205000   0.372352   0.000000  -0.000001  -0.000001   0.000080
    12  N    0.417789  -0.088151  -0.000001   0.000001  -0.000003  -0.000209
    13  C    5.165851   0.459631  -0.000024   0.000142  -0.000139   0.000934
    14  N    0.459631   6.567891  -0.000002  -0.000001   0.000089  -0.000537
    15  C   -0.000024  -0.000002   5.287526   0.332768  -0.065519   0.004825
    16  C    0.000142  -0.000001   0.332768   5.208026   0.338323  -0.070053
    17  C   -0.000139   0.000089  -0.065519   0.338323   4.828345   0.508416
    18  C    0.000934  -0.000537   0.004825  -0.070053   0.508416   5.432539
    19  N   -0.000124   0.000005   0.003556  -0.029702   0.357235  -0.063275
    20  C    0.000573  -0.000035  -0.000421   0.001626  -0.090195  -0.191270
    21  N   -0.002657  -0.013362  -0.000483   0.003847  -0.110390   0.353486
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000019  -0.000136   0.000000   0.000000   0.000000   0.000001
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000024
    29  H   -0.000051  -0.000041  -0.000033  -0.000018   0.000753   0.007070
    30  H   -0.000028  -0.000056   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000119   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H    0.000133   0.000164   0.000000   0.000000   0.000000   0.000000
    34  H    0.000445  -0.000176   0.000000   0.000000   0.000000   0.000000
    35  H    0.005794  -0.017281   0.000000   0.000000   0.000000  -0.000012
    36  H   -0.025359   0.004302   0.000000   0.000000   0.000000   0.000025
    37  H    0.322470  -0.011380  -0.000023   0.000000   0.000175   0.002525
    38  H    0.000050   0.000001   0.372837  -0.033077  -0.006563   0.005557
    39  H    0.000003   0.000000   0.372749  -0.033211  -0.006473   0.005145
    40  H    0.000000   0.000000   0.369005  -0.023437   0.003899  -0.000277
    41  H    0.000000   0.000000  -0.036202   0.366031  -0.020771   0.000899
    42  H    0.000001   0.000000  -0.035872   0.366780  -0.021521  -0.000010
    43  H    0.001317  -0.000455   0.001463  -0.002010  -0.022157   0.327223
    44  H   -0.000001   0.000000   0.000091  -0.002782  -0.014498   0.008867
    45  H   -0.000046  -0.000003   0.000002  -0.000263  -0.002377   0.004914
    46  O    0.000378  -0.004430   0.000000   0.000000  -0.000009   0.000249
    47  H   -0.000006   0.000173   0.000000   0.000000   0.000000  -0.000011
    48  H   -0.000011   0.000242   0.000000   0.000000   0.000000  -0.000005
    49  Mn  -0.019684   0.159804   0.001183  -0.002459   0.001240  -0.009617
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373964   0.375187   0.373930
     2  C    0.000000   0.000000   0.000000  -0.027264  -0.037457  -0.034520
     3  C    0.000000  -0.000003   0.000009   0.005398  -0.001846  -0.004647
     4  C    0.000002  -0.000081   0.000607  -0.000057   0.001947   0.000340
     5  N   -0.000001  -0.000003   0.000045   0.000063  -0.000381   0.002549
     6  C   -0.000101   0.000791   0.000461  -0.000004  -0.000015   0.000161
     7  N    0.000010   0.000177  -0.012652   0.000000  -0.000054   0.000002
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000  -0.000003   0.000009   0.000000   0.000000   0.000000
    11  C    0.000001  -0.000013   0.000819   0.000000   0.000001   0.000000
    12  N    0.000000  -0.000007   0.000045   0.000000   0.000000   0.000000
    13  C   -0.000124   0.000573  -0.002657   0.000000   0.000000   0.000000
    14  N    0.000005  -0.000035  -0.013362   0.000000   0.000000   0.000000
    15  C    0.003556  -0.000421  -0.000483   0.000000   0.000000   0.000000
    16  C   -0.029702   0.001626   0.003847   0.000000   0.000000   0.000000
    17  C    0.357235  -0.090195  -0.110390   0.000000   0.000000   0.000000
    18  C   -0.063275  -0.191270   0.353486   0.000000   0.000000   0.000000
    19  N    6.490291   0.431873  -0.088454   0.000000   0.000000   0.000000
    20  C    0.431873   5.162392   0.475739   0.000000   0.000000   0.000000
    21  N   -0.088454   0.475739   6.608731   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.434662  -0.017805  -0.018088
    23  H    0.000000   0.000000   0.000000  -0.017805   0.492707  -0.022629
    24  H    0.000000   0.000000   0.000000  -0.018088  -0.022629   0.505977
    25  H    0.000000   0.000000   0.000000  -0.002055  -0.003081   0.002837
    26  H    0.000000   0.000000   0.000000  -0.002217   0.003097  -0.003085
    27  H    0.000000   0.000000   0.000008   0.000000   0.000010   0.000000
    28  H    0.000000   0.000000   0.000000  -0.000032   0.000015   0.000656
    29  H   -0.000021   0.000106  -0.000379   0.000000   0.000000   0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001   0.000001   0.000000  -0.000001   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000007   0.000101   0.000963   0.000000   0.000000   0.000000
    38  H    0.000007   0.000009  -0.000003   0.000000   0.000000   0.000000
    39  H   -0.000005   0.000012  -0.000016   0.000000   0.000000   0.000000
    40  H   -0.000067   0.000005  -0.000004   0.000000   0.000000   0.000000
    41  H   -0.003843   0.000614  -0.000097   0.000000   0.000000   0.000000
    42  H   -0.003771   0.000603  -0.000088   0.000000   0.000000   0.000000
    43  H    0.001873   0.007130  -0.017553   0.000000   0.000000   0.000000
    44  H    0.299914  -0.026110   0.004657   0.000000   0.000000   0.000000
    45  H   -0.020364   0.325896  -0.012715   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000282  -0.001679   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000034  -0.000002   0.000000   0.000000   0.000000
    48  H    0.000000   0.000004   0.000065   0.000000   0.000000   0.000000
    49  Mn   0.000106  -0.023257   0.138137  -0.000076   0.001035   0.000199
              25         26         27         28         29         30
     1  C   -0.035287  -0.039347   0.000426   0.000453  -0.000011   0.000000
     2  C    0.376036   0.361079  -0.002076  -0.004434  -0.000420   0.000000
     3  C   -0.028854  -0.016906  -0.010538  -0.015391  -0.005385   0.000000
     4  C    0.000457   0.002228   0.333610   0.008734   0.007277   0.000000
     5  N    0.003009  -0.005850   0.002052   0.299841  -0.021824   0.000000
     6  C    0.000123   0.000617   0.005738  -0.025718   0.325204   0.000000
     7  N    0.000157  -0.000178  -0.015848   0.004328  -0.011559   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.375646
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000  -0.037029
    10  C    0.000000   0.000000  -0.000009   0.000000  -0.000006  -0.002595
    11  C   -0.000001   0.000000  -0.000533   0.000001  -0.000013   0.002290
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000277
    13  C    0.000000   0.000000  -0.000019   0.000000  -0.000051  -0.000028
    14  N    0.000000   0.000000  -0.000136   0.000000  -0.000041  -0.000056
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000033   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000018   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000753   0.000000
    18  C    0.000000   0.000000   0.000001   0.000024   0.007070   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000021   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000106   0.000000
    21  N    0.000000   0.000000   0.000008   0.000000  -0.000379   0.000000
    22  H   -0.002055  -0.002217   0.000000  -0.000032   0.000000   0.000000
    23  H   -0.003081   0.003097   0.000010   0.000015   0.000000   0.000000
    24  H    0.002837  -0.003085   0.000000   0.000656   0.000002   0.000000
    25  H    0.473665  -0.023268   0.000815   0.000062   0.000001   0.000000
    26  H   -0.023268   0.488502   0.000062   0.000497   0.000000   0.000000
    27  H    0.000815   0.000062   0.413564  -0.000056  -0.000051   0.000000
    28  H    0.000062   0.000497  -0.000056   0.358763   0.000844   0.000000
    29  H    0.000001   0.000000  -0.000051   0.000844   0.408625   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.491759
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.017988
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.022192
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003112
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003080
    35  H    0.000000   0.000000  -0.000041   0.000000   0.000000   0.000010
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000017
    37  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000061   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000001  -0.001130   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    46  O    0.000000   0.000000   0.001032   0.000000  -0.000001   0.000000
    47  H    0.000000   0.000000  -0.000048   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000029   0.000000   0.000000   0.000000
    49  Mn   0.000682   0.000686   0.004679   0.001078   0.004774   0.000937
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000086   0.000000
     4  C    0.000000   0.000000   0.000001   0.000000   0.001598   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000017   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000420   0.000000
     8  C    0.373675   0.374887  -0.035284  -0.039120   0.000335   0.000243
     9  C   -0.027077  -0.035293   0.376265   0.360268  -0.001617  -0.004522
    10  C    0.005597  -0.003892  -0.028999  -0.016084  -0.011658  -0.015497
    11  C   -0.000040   0.000342   0.000335   0.003022   0.337112   0.008975
    12  N    0.000050   0.002289   0.002845  -0.005782   0.002078   0.300831
    13  C   -0.000006   0.000119   0.000133   0.000445   0.005794  -0.025359
    14  N    0.000000   0.000001   0.000164  -0.000176  -0.017281   0.004302
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000012   0.000025
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000041   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.017988  -0.022192  -0.003112   0.003080   0.000010   0.000017
    31  H    0.436305  -0.018168  -0.002169  -0.002240   0.000001  -0.000024
    32  H   -0.018168   0.502709   0.002865  -0.003078   0.000002   0.000357
    33  H   -0.002169   0.002865   0.475964  -0.023846   0.000786   0.000056
    34  H   -0.002240  -0.003078  -0.023846   0.490313   0.000068   0.000690
    35  H    0.000001   0.000002   0.000786   0.000068   0.415235  -0.000053
    36  H   -0.000024   0.000357   0.000056   0.000690  -0.000053   0.357743
    37  H    0.000000   0.000002   0.000001   0.000000  -0.000054   0.000859
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000002  -0.000003
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000010   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000040   0.000000
    49  Mn  -0.000086   0.000238   0.000652   0.000596   0.002614   0.001058
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  C   -0.000030   0.000005   0.000014   0.000000   0.000000  -0.000001
     7  N   -0.000010   0.000000   0.000001   0.000000   0.000000   0.000000
     8  C   -0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000411   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004661   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.006770   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.021585  -0.000001   0.000000   0.000000   0.000000   0.000000
    13  C    0.322470   0.000050   0.000003   0.000000   0.000000   0.000001
    14  N   -0.011380   0.000001   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000023   0.372837   0.372749   0.369005  -0.036202  -0.035872
    16  C    0.000000  -0.033077  -0.033211  -0.023437   0.366031   0.366780
    17  C    0.000175  -0.006563  -0.006473   0.003899  -0.020771  -0.021521
    18  C    0.002525   0.005557   0.005145  -0.000277   0.000899  -0.000010
    19  N   -0.000007   0.000007  -0.000005  -0.000067  -0.003843  -0.003771
    20  C    0.000101   0.000009   0.000012   0.000005   0.000614   0.000603
    21  N    0.000963  -0.000003  -0.000016  -0.000004  -0.000097  -0.000088
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000003   0.000000   0.000061   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000054   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000859   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.404619  -0.000008   0.000000   0.000000   0.000000   0.000000
    38  H   -0.000008   0.504521  -0.025191  -0.018645   0.003035  -0.003624
    39  H    0.000000  -0.025191   0.507998  -0.018466  -0.003674   0.003057
    40  H    0.000000  -0.018645  -0.018466   0.438986  -0.001591  -0.001555
    41  H    0.000000   0.003035  -0.003674  -0.001591   0.483093  -0.029499
    42  H    0.000000  -0.003624   0.003057  -0.001555  -0.029499   0.480698
    43  H   -0.001132   0.000244  -0.000019   0.000003   0.000102   0.000100
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000305   0.000173
    45  H    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.005929   0.000756   0.000826  -0.000081   0.000375   0.000453
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
     3  C    0.000019   0.000000   0.000000  -0.000092   0.000003   0.000011
     4  C   -0.000053   0.000000   0.000004  -0.003563   0.000157   0.000299
     5  N    0.000063   0.000000   0.000000   0.000004   0.000000   0.000000
     6  C    0.000321   0.000000  -0.000024   0.000382  -0.000011  -0.000008
     7  N   -0.000567   0.000000  -0.000011  -0.003019  -0.000023  -0.000046
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000002
    10  C    0.000038   0.000000   0.000000  -0.000111   0.000002   0.000052
    11  C    0.000065   0.000000   0.000002  -0.001527   0.000021   0.001440
    12  N   -0.000018   0.000000   0.000000   0.000002   0.000000  -0.000003
    13  C    0.001317  -0.000001  -0.000046   0.000378  -0.000006  -0.000011
    14  N   -0.000455   0.000000  -0.000003  -0.004430   0.000173   0.000242
    15  C    0.001463   0.000091   0.000002   0.000000   0.000000   0.000000
    16  C   -0.002010  -0.002782  -0.000263   0.000000   0.000000   0.000000
    17  C   -0.022157  -0.014498  -0.002377  -0.000009   0.000000   0.000000
    18  C    0.327223   0.008867   0.004914   0.000249  -0.000011  -0.000005
    19  N    0.001873   0.299914  -0.020364   0.000000   0.000000   0.000000
    20  C    0.007130  -0.026110   0.325896  -0.000282  -0.000034   0.000004
    21  N   -0.017553   0.004657  -0.012715  -0.001679  -0.000002   0.000065
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.001032  -0.000048  -0.000029
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.001130   0.000000   0.000002  -0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000002   0.000000   0.000000  -0.000010   0.000001  -0.000040
    36  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001132   0.000000   0.000008   0.000005   0.000000   0.000000
    38  H    0.000244   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000019   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000003  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000102   0.000305   0.000000   0.000000   0.000000   0.000000
    42  H    0.000100   0.000173   0.000000   0.000000   0.000000   0.000000
    43  H    0.407345  -0.000051  -0.000071   0.000001   0.000000   0.000000
    44  H   -0.000051   0.354837   0.000806   0.000000   0.000000   0.000000
    45  H   -0.000071   0.000806   0.415576   0.000033  -0.000001   0.000000
    46  O    0.000001   0.000000   0.000033   8.134312   0.269649   0.268620
    47  H    0.000000   0.000000  -0.000001   0.269649   0.296849  -0.020922
    48  H    0.000000   0.000000   0.000000   0.268620  -0.020922   0.305832
    49  Mn  -0.002065   0.000639   0.006894   0.090507  -0.007037  -0.008624
              49
     1  C    0.000261
     2  C   -0.002115
     3  C   -0.003075
     4  C   -0.007498
     5  N    0.000013
     6  C   -0.021281
     7  N    0.168620
     8  C    0.000227
     9  C   -0.001810
    10  C   -0.002815
    11  C   -0.006151
    12  N   -0.000621
    13  C   -0.019684
    14  N    0.159804
    15  C    0.001183
    16  C   -0.002459
    17  C    0.001240
    18  C   -0.009617
    19  N    0.000106
    20  C   -0.023257
    21  N    0.138137
    22  H   -0.000076
    23  H    0.001035
    24  H    0.000199
    25  H    0.000682
    26  H    0.000686
    27  H    0.004679
    28  H    0.001078
    29  H    0.004774
    30  H    0.000937
    31  H   -0.000086
    32  H    0.000238
    33  H    0.000652
    34  H    0.000596
    35  H    0.002614
    36  H    0.001058
    37  H    0.005929
    38  H    0.000756
    39  H    0.000826
    40  H   -0.000081
    41  H    0.000375
    42  H    0.000453
    43  H   -0.002065
    44  H    0.000639
    45  H    0.006894
    46  O    0.090507
    47  H   -0.007037
    48  H   -0.008624
    49  Mn  13.667301
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000105  -0.000103   0.000086   0.000038   0.000081   0.000011
     2  C   -0.000103   0.000389  -0.000181  -0.000044  -0.000048   0.000018
     3  C    0.000086  -0.000181  -0.003536  -0.000186   0.000397   0.001041
     4  C    0.000038  -0.000044  -0.000186   0.009787   0.000224  -0.002125
     5  N    0.000081  -0.000048   0.000397   0.000224   0.007341  -0.003863
     6  C    0.000011   0.000018   0.001041  -0.002125  -0.003863   0.024679
     7  N   -0.000008   0.000107   0.000111   0.002596  -0.000809   0.001499
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    10  C    0.000000   0.000000   0.000001  -0.000007   0.000001  -0.000020
    11  C   -0.000001   0.000001  -0.000026   0.000190  -0.000003   0.000046
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    13  C    0.000000   0.000000   0.000000  -0.000021  -0.000002   0.000089
    14  N    0.000000   0.000000  -0.000005  -0.000097   0.000000  -0.000143
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    17  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    18  C    0.000000   0.000000   0.000005  -0.000041  -0.000004   0.000578
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    20  C    0.000000   0.000000   0.000000   0.000002   0.000001  -0.000026
    21  N    0.000000   0.000000  -0.000011   0.000128   0.000015  -0.000705
    22  H   -0.000041   0.000009  -0.000002  -0.000003   0.000000   0.000000
    23  H    0.000004   0.000010  -0.000009  -0.000003   0.000005  -0.000001
    24  H    0.000012   0.000002  -0.000004   0.000003  -0.000013   0.000001
    25  H    0.000031   0.000019  -0.000027  -0.000002  -0.000004  -0.000002
    26  H   -0.000036   0.000021   0.000027   0.000023  -0.000026   0.000007
    27  H    0.000002   0.000007   0.000248  -0.000498  -0.000009   0.000024
    28  H    0.000024   0.000038   0.000236  -0.000105   0.000146  -0.000247
    29  H    0.000000   0.000002   0.000051   0.000018   0.000221  -0.000790
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000001  -0.000032   0.000000   0.000007
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000001   0.000001  -0.000072
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    46  O    0.000000   0.000000   0.000003  -0.000526   0.000000   0.000061
    47  H    0.000000   0.000000  -0.000001   0.000024   0.000000   0.000000
    48  H    0.000000   0.000000   0.000001   0.000099   0.000000  -0.000005
    49  Mn   0.000003  -0.000015   0.000257  -0.004478   0.000342  -0.006109
               7          8          9         10         11         12
     1  C   -0.000008   0.000000   0.000000   0.000000  -0.000001   0.000000
     2  C    0.000107   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C    0.000111   0.000000   0.000000   0.000001  -0.000026   0.000000
     4  C    0.002596   0.000000   0.000001  -0.000007   0.000190   0.000000
     5  N   -0.000809   0.000000   0.000000   0.000001  -0.000003   0.000000
     6  C    0.001499   0.000000   0.000000  -0.000020   0.000046  -0.000003
     7  N   -0.015564   0.000000   0.000000  -0.000039  -0.000051   0.000003
     8  C    0.000000  -0.000003  -0.000087   0.000114   0.000065   0.000019
     9  C    0.000000  -0.000087   0.000610  -0.000474   0.000021  -0.000092
    10  C   -0.000039   0.000114  -0.000474  -0.000076  -0.001487   0.001239
    11  C   -0.000051   0.000065   0.000021  -0.001487   0.008657  -0.000091
    12  N    0.000003   0.000019  -0.000092   0.001239  -0.000091   0.001644
    13  C   -0.000080   0.000011  -0.000016   0.000921  -0.001531  -0.001961
    14  N   -0.000611  -0.000014   0.000175  -0.000246   0.003059  -0.000439
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000018   0.000000   0.000000   0.000000   0.000000  -0.000001
    18  C    0.000011   0.000000   0.000000  -0.000009  -0.000003   0.000000
    19  N    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000093   0.000000   0.000000   0.000001   0.000001   0.000001
    21  N    0.000419   0.000000   0.000000   0.000008   0.000066   0.000012
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000203   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000237   0.000000   0.000000   0.000000   0.000001   0.000000
    30  H    0.000000   0.000001   0.000004   0.000009  -0.000014   0.000007
    31  H    0.000000  -0.000049  -0.000001  -0.000001  -0.000003   0.000000
    32  H    0.000000   0.000009   0.000009  -0.000011   0.000001  -0.000002
    33  H    0.000000   0.000005   0.000074  -0.000077   0.000008  -0.000007
    34  H    0.000000  -0.000049  -0.000009   0.000033  -0.000003  -0.000003
    35  H    0.000023   0.000002   0.000014   0.000161  -0.000465  -0.000011
    36  H    0.000000   0.000022   0.000008   0.000262  -0.000024   0.000342
    37  H    0.000000   0.000000   0.000002   0.000071   0.000018   0.000214
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000015   0.000000   0.000000   0.000001  -0.000002   0.000002
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000061   0.000000   0.000000  -0.000013  -0.000506   0.000002
    47  H   -0.000013   0.000000   0.000000   0.000000   0.000011   0.000000
    48  H    0.000067   0.000000   0.000000   0.000006   0.000148  -0.000001
    49  Mn  -0.003997   0.000000  -0.000023   0.000300  -0.004622   0.000192
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000  -0.000005   0.000000   0.000000   0.000000   0.000005
     4  C   -0.000021  -0.000097   0.000000   0.000000  -0.000001  -0.000041
     5  N   -0.000002   0.000000   0.000000   0.000000   0.000000  -0.000004
     6  C    0.000089  -0.000143   0.000003   0.000002   0.000000   0.000578
     7  N   -0.000080  -0.000611   0.000000   0.000000  -0.000018   0.000011
     8  C    0.000011  -0.000014   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000016   0.000175   0.000000   0.000000   0.000000   0.000000
    10  C    0.000921  -0.000246   0.000000   0.000000   0.000000  -0.000009
    11  C   -0.001531   0.003059   0.000000   0.000000   0.000000  -0.000003
    12  N   -0.001961  -0.000439   0.000000   0.000000  -0.000001   0.000000
    13  C    0.021811   0.001707   0.000003   0.000002   0.000021   0.000602
    14  N    0.001707  -0.018881   0.000000   0.000001  -0.000014   0.000260
    15  C    0.000003   0.000000   0.000115   0.000099  -0.000089  -0.000081
    16  C    0.000002   0.000001   0.000099   0.001486  -0.001013  -0.000143
    17  C    0.000021  -0.000014  -0.000089  -0.001013   0.005106  -0.000830
    18  C    0.000602   0.000260  -0.000081  -0.000143  -0.000830   0.006708
    19  N   -0.000001   0.000004   0.000002  -0.000004  -0.001514  -0.000423
    20  C   -0.000015   0.000064   0.000007  -0.000153   0.001547   0.000586
    21  N   -0.000632   0.000506   0.000015   0.000355  -0.000722  -0.003163
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    29  H    0.000000   0.000004   0.000000  -0.000004   0.000023  -0.000184
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000004  -0.000002   0.000000   0.000000   0.000000   0.000000
    34  H    0.000017  -0.000002   0.000000   0.000000   0.000000   0.000000
    35  H    0.000020   0.000150   0.000000   0.000000   0.000000   0.000001
    36  H   -0.000310  -0.000073   0.000000   0.000000   0.000000   0.000001
    37  H   -0.000760   0.000135   0.000000  -0.000001   0.000017  -0.000073
    38  H    0.000000   0.000000  -0.000007  -0.000013   0.000026  -0.000005
    39  H    0.000000   0.000000  -0.000011  -0.000014   0.000026  -0.000003
    40  H    0.000000   0.000000   0.000008  -0.000014   0.000011  -0.000002
    41  H    0.000000   0.000000  -0.000040  -0.000098   0.000058   0.000006
    42  H    0.000000   0.000000  -0.000033  -0.000099   0.000058   0.000006
    43  H   -0.000086  -0.000061   0.000012  -0.000018  -0.000033   0.000098
    44  H    0.000000   0.000000   0.000001   0.000036   0.000313   0.000043
    45  H    0.000001   0.000000   0.000000   0.000004   0.000072  -0.000026
    46  O    0.000035  -0.000134   0.000000   0.000000   0.000001   0.000025
    47  H    0.000002  -0.000010   0.000000   0.000000   0.000000   0.000001
    48  H   -0.000003   0.000290   0.000000   0.000000   0.000000  -0.000002
    49  Mn  -0.005342  -0.002634   0.000014  -0.000013  -0.000094  -0.003739
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000  -0.000041   0.000004   0.000012
     2  C    0.000000   0.000000   0.000000   0.000009   0.000010   0.000002
     3  C    0.000000   0.000000  -0.000011  -0.000002  -0.000009  -0.000004
     4  C    0.000000   0.000002   0.000128  -0.000003  -0.000003   0.000003
     5  N    0.000000   0.000001   0.000015   0.000000   0.000005  -0.000013
     6  C   -0.000002  -0.000026  -0.000705   0.000000  -0.000001   0.000001
     7  N    0.000005   0.000093   0.000419   0.000000   0.000000   0.000001
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000001   0.000008   0.000000   0.000000   0.000000
    11  C    0.000000   0.000001   0.000066   0.000000   0.000000   0.000000
    12  N    0.000000   0.000001   0.000012   0.000000   0.000000   0.000000
    13  C   -0.000001  -0.000015  -0.000632   0.000000   0.000000   0.000000
    14  N    0.000004   0.000064   0.000506   0.000000   0.000000   0.000000
    15  C    0.000002   0.000007   0.000015   0.000000   0.000000   0.000000
    16  C   -0.000004  -0.000153   0.000355   0.000000   0.000000   0.000000
    17  C   -0.001514   0.001547  -0.000722   0.000000   0.000000   0.000000
    18  C   -0.000423   0.000586  -0.003163   0.000000   0.000000   0.000000
    19  N   -0.006909   0.005603   0.001083   0.000000   0.000000   0.000000
    20  C    0.005603  -0.017499  -0.001007   0.000000   0.000000   0.000000
    21  N    0.001083  -0.001007   0.021111   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000027   0.000008  -0.000010
    23  H    0.000000   0.000000   0.000000   0.000008  -0.000007  -0.000004
    24  H    0.000000   0.000000   0.000000  -0.000010  -0.000004   0.000014
    25  H    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000012  -0.000001  -0.000006
    27  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000003
    29  H    0.000000   0.000005   0.000064   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000003   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000001   0.000005   0.000044   0.000000   0.000000   0.000000
    38  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
    39  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000028   0.000011  -0.000005   0.000000   0.000000   0.000000
    42  H    0.000021   0.000010  -0.000005   0.000000   0.000000   0.000000
    43  H    0.000005  -0.000031   0.000119   0.000000   0.000000   0.000000
    44  H    0.000308  -0.000579   0.000000   0.000000   0.000000   0.000000
    45  H    0.000020  -0.000567   0.000036   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000036  -0.000879   0.000000   0.000000   0.000000
    47  H    0.000000   0.000005   0.000043   0.000000   0.000000   0.000000
    48  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
    49  Mn  -0.000339   0.002343  -0.010484   0.000000   0.000000   0.000001
              25         26         27         28         29         30
     1  C    0.000031  -0.000036   0.000002   0.000024   0.000000   0.000000
     2  C    0.000019   0.000021   0.000007   0.000038   0.000002   0.000000
     3  C   -0.000027   0.000027   0.000248   0.000236   0.000051   0.000000
     4  C   -0.000002   0.000023  -0.000498  -0.000105   0.000018   0.000000
     5  N   -0.000004  -0.000026  -0.000009   0.000146   0.000221   0.000000
     6  C   -0.000002   0.000007   0.000024  -0.000247  -0.000790   0.000000
     7  N    0.000000  -0.000001   0.000203   0.000004   0.000237   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    11  C    0.000000   0.000000  -0.000001   0.000000   0.000001  -0.000014
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000007
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000000   0.000000   0.000002   0.000000   0.000004   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000023   0.000000
    18  C    0.000000   0.000000   0.000000   0.000001  -0.000184   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000005   0.000000
    21  N    0.000000   0.000000  -0.000002   0.000000   0.000064   0.000000
    22  H   -0.000004   0.000012   0.000000  -0.000001   0.000000   0.000000
    23  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000  -0.000006   0.000000   0.000003   0.000000   0.000000
    25  H   -0.000035  -0.000003  -0.000003   0.000000   0.000000   0.000000
    26  H   -0.000003  -0.000039   0.000001  -0.000004   0.000000   0.000000
    27  H   -0.000003   0.000001  -0.000448   0.000000  -0.000001   0.000000
    28  H    0.000000  -0.000004   0.000000  -0.000271  -0.000038   0.000000
    29  H    0.000000   0.000000  -0.000001  -0.000038  -0.000819   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000008
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    35  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000030   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000035   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000034   0.000000   0.000000   0.000000
    49  Mn   0.000000  -0.000001   0.000267   0.000002   0.000435  -0.000001
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000  -0.000032   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000007   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000023   0.000000
     8  C   -0.000049   0.000009   0.000005  -0.000049   0.000002   0.000022
     9  C   -0.000001   0.000009   0.000074  -0.000009   0.000014   0.000008
    10  C   -0.000001  -0.000011  -0.000077   0.000033   0.000161   0.000262
    11  C   -0.000003   0.000001   0.000008  -0.000003  -0.000465  -0.000024
    12  N    0.000000  -0.000002  -0.000007  -0.000003  -0.000011   0.000342
    13  C    0.000000   0.000000  -0.000004   0.000017   0.000020  -0.000310
    14  N    0.000000   0.000001  -0.000002  -0.000002   0.000150  -0.000073
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000001
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000009  -0.000005   0.000001  -0.000001   0.000000   0.000000
    31  H    0.000062  -0.000002   0.000000   0.000011   0.000000  -0.000001
    32  H   -0.000002   0.000000   0.000000  -0.000005   0.000000   0.000001
    33  H    0.000000   0.000000  -0.000016   0.000006  -0.000007  -0.000001
    34  H    0.000011  -0.000005   0.000006   0.000072   0.000000   0.000001
    35  H    0.000000   0.000000  -0.000007   0.000000  -0.000420   0.000000
    36  H   -0.000001   0.000001  -0.000001   0.000001   0.000000  -0.000515
    37  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000034
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000037   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000040   0.000000
    49  Mn   0.000000   0.000001   0.000004   0.000000   0.000421  -0.000003
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000071   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000018   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N    0.000214   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000760   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000135   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000  -0.000007  -0.000011   0.000008  -0.000040  -0.000033
    16  C   -0.000001  -0.000013  -0.000014  -0.000014  -0.000098  -0.000099
    17  C    0.000017   0.000026   0.000026   0.000011   0.000058   0.000058
    18  C   -0.000073  -0.000005  -0.000003  -0.000002   0.000006   0.000006
    19  N   -0.000001   0.000000   0.000000   0.000000   0.000028   0.000021
    20  C    0.000005   0.000001   0.000001   0.000000   0.000011   0.000010
    21  N    0.000044  -0.000001  -0.000001   0.000000  -0.000005  -0.000005
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000034   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000781   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000  -0.000004   0.000004   0.000000   0.000000   0.000002
    39  H    0.000000   0.000004   0.000001   0.000001   0.000003   0.000001
    40  H    0.000000   0.000000   0.000001  -0.000008   0.000000   0.000001
    41  H    0.000000   0.000000   0.000003   0.000000   0.000133   0.000018
    42  H    0.000000   0.000002   0.000001   0.000001   0.000018   0.000100
    43  H    0.000007   0.000002   0.000002   0.000000   0.000001   0.000001
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000003  -0.000003
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.000302  -0.000005  -0.000006   0.000000  -0.000012  -0.000009
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000003  -0.000001   0.000001
     4  C    0.000001   0.000000   0.000000  -0.000526   0.000024   0.000099
     5  N    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000072   0.000000   0.000002   0.000061   0.000000  -0.000005
     7  N   -0.000015   0.000000   0.000000   0.000061  -0.000013   0.000067
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000001   0.000000   0.000000  -0.000013   0.000000   0.000006
    11  C   -0.000002   0.000000   0.000000  -0.000506   0.000011   0.000148
    12  N    0.000002   0.000000   0.000000   0.000002   0.000000  -0.000001
    13  C   -0.000086   0.000000   0.000001   0.000035   0.000002  -0.000003
    14  N   -0.000061   0.000000   0.000000  -0.000134  -0.000010   0.000290
    15  C    0.000012   0.000001   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000018   0.000036   0.000004   0.000000   0.000000   0.000000
    17  C   -0.000033   0.000313   0.000072   0.000001   0.000000   0.000000
    18  C    0.000098   0.000043  -0.000026   0.000025   0.000001  -0.000002
    19  N    0.000005   0.000308   0.000020   0.000000   0.000000   0.000000
    20  C   -0.000031  -0.000579  -0.000567  -0.000036   0.000005   0.000001
    21  N    0.000119   0.000000   0.000036  -0.000879   0.000043  -0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000035   0.000000  -0.000034
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000030   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000037   0.000000  -0.000040
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000007   0.000000   0.000000  -0.000001   0.000000   0.000000
    38  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000001  -0.000003   0.000000   0.000000   0.000000   0.000000
    42  H    0.000001  -0.000003   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000216  -0.000001  -0.000001   0.000000   0.000000   0.000000
    44  H   -0.000001  -0.000489   0.000011   0.000000   0.000000   0.000000
    45  H   -0.000001   0.000011   0.000892   0.000009   0.000000   0.000000
    46  O    0.000000   0.000000   0.000009   0.035186  -0.001275  -0.003038
    47  H    0.000000   0.000000   0.000000  -0.001275  -0.003411   0.001112
    48  H    0.000000   0.000000   0.000000  -0.003038   0.001112   0.005303
    49  Mn   0.000268   0.000044   0.000147  -0.020838   0.001825   0.000466
              49
     1  C    0.000003
     2  C   -0.000015
     3  C    0.000257
     4  C   -0.004478
     5  N    0.000342
     6  C   -0.006109
     7  N   -0.003997
     8  C    0.000000
     9  C   -0.000023
    10  C    0.000300
    11  C   -0.004622
    12  N    0.000192
    13  C   -0.005342
    14  N   -0.002634
    15  C    0.000014
    16  C   -0.000013
    17  C   -0.000094
    18  C   -0.003739
    19  N   -0.000339
    20  C    0.002343
    21  N   -0.010484
    22  H    0.000000
    23  H    0.000000
    24  H    0.000001
    25  H    0.000000
    26  H   -0.000001
    27  H    0.000267
    28  H    0.000002
    29  H    0.000435
    30  H   -0.000001
    31  H    0.000000
    32  H    0.000001
    33  H    0.000004
    34  H    0.000000
    35  H    0.000421
    36  H   -0.000003
    37  H    0.000302
    38  H   -0.000005
    39  H   -0.000006
    40  H    0.000000
    41  H   -0.000012
    42  H   -0.000009
    43  H    0.000268
    44  H    0.000044
    45  H    0.000147
    46  O   -0.020838
    47  H    0.001825
    48  H    0.000466
    49  Mn   1.039190
 Mulliken charges and spin densities:
               1          2
     1  C   -0.599474   0.000000
     2  C   -0.455244   0.000230
     3  C    0.377607  -0.001523
     4  C   -0.282765   0.004964
     5  N   -0.386398   0.003995
     6  C   -0.035195   0.013958
     7  N   -0.315193  -0.015767
     8  C   -0.598842   0.000046
     9  C   -0.452442   0.000218
    10  C    0.376755   0.000667
    11  C   -0.289066   0.003462
    12  N   -0.390078   0.001068
    13  C   -0.047523   0.014480
    14  N   -0.310397  -0.017007
    15  C   -0.607334   0.000018
    16  C   -0.420706   0.000397
    17  C    0.323206   0.002950
    18  C   -0.326377   0.000202
    19  N   -0.375139  -0.002113
    20  C   -0.075935  -0.009627
    21  N   -0.327096   0.006400
    22  H    0.253509  -0.000005
    23  H    0.209271   0.000003
    24  H    0.196316  -0.000001
    25  H    0.234702  -0.000031
    26  H    0.234083  -0.000027
    27  H    0.267385  -0.000205
    28  H    0.370338  -0.000212
    29  H    0.286221  -0.000747
    30  H    0.209539   0.000004
    31  H    0.252173   0.000025
    32  H    0.198814  -0.000003
    33  H    0.233345  -0.000014
    34  H    0.231845   0.000068
    35  H    0.265476  -0.000137
    36  H    0.370303  -0.000324
    37  H    0.294882  -0.000832
    38  H    0.200089   0.000001
    39  H    0.197188   0.000003
    40  H    0.252230  -0.000002
    41  H    0.241224   0.000100
    42  H    0.244074   0.000069
    43  H    0.299974   0.000014
    44  H    0.373151  -0.000320
    45  H    0.281739   0.000600
    46  O   -0.750449   0.008208
    47  H    0.461238  -0.001686
    48  H    0.453124   0.004368
    49  Mn   0.855853   0.984062
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.059622  -0.000003
     2  C    0.013541   0.000173
     3  C    0.377607  -0.001523
     4  C   -0.015380   0.004759
     5  N   -0.016060   0.003783
     6  C    0.251026   0.013211
     7  N   -0.315193  -0.015767
     8  C    0.061683   0.000073
     9  C    0.012748   0.000272
    10  C    0.376755   0.000667
    11  C   -0.023590   0.003325
    12  N   -0.019775   0.000744
    13  C    0.247359   0.013648
    14  N   -0.310397  -0.017007
    15  C    0.042173   0.000021
    16  C    0.064591   0.000567
    17  C    0.323206   0.002950
    18  C   -0.026403   0.000215
    19  N   -0.001987  -0.002433
    20  C    0.205804  -0.009027
    21  N   -0.327096   0.006400
    46  O    0.163913   0.010891
    49  Mn   0.855853   0.984062
 Electronic spatial extent (au):  <R**2>=           9750.0308
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3918    Y=             -0.5781    Z=              3.6885  Tot=              4.4339
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -44.2179   YY=            -74.0215   ZZ=            -86.7750
   XY=              0.6392   XZ=              1.6986   YZ=             -0.9260
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.1202   YY=             -5.6834   ZZ=            -18.4368
   XY=              0.6392   XZ=              1.6986   YZ=             -0.9260
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -198.0225  YYY=             86.5797  ZZZ=            165.5740  XYY=            108.6514
  XXY=            -64.0981  XXZ=              3.2742  XZZ=             -7.7358  YZZ=            -47.3388
  YYZ=            -66.1565  XYZ=             20.6041
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4216.8450 YYYY=          -3311.6631 ZZZZ=          -1259.0476 XXXY=             96.1732
 XXXZ=            -42.0873 YYYX=            -29.8755 YYYZ=             -4.9396 ZZZX=            128.4264
 ZZZY=            -60.2406 XXYY=          -1340.5951 XXZZ=          -1052.9503 YYZZ=           -941.5165
 XXYZ=            -15.2881 YYXZ=           -143.3696 ZZXY=              5.5004
 N-N= 2.129178090791D+03 E-N=-6.757758326008D+03  KE= 1.041332665475D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00007      -0.07755      -0.02767      -0.02587
     2  C(13)              0.00010       0.11430       0.04078       0.03813
     3  C(13)             -0.00047      -0.52892      -0.18873      -0.17643
     4  C(13)              0.00435       4.88679       1.74373       1.63006
     5  N(14)              0.00086       0.27879       0.09948       0.09299
     6  C(13)              0.00583       6.55615       2.33940       2.18690
     7  N(14)             -0.01690      -5.45942      -1.94806      -1.82107
     8  C(13)              0.00002       0.02515       0.00897       0.00839
     9  C(13)              0.00015       0.17209       0.06141       0.05740
    10  C(13)              0.00050       0.56542       0.20176       0.18860
    11  C(13)              0.00656       7.37868       2.63290       2.46126
    12  N(14)             -0.00083      -0.26796      -0.09561      -0.08938
    13  C(13)              0.00149       1.67350       0.59715       0.55822
    14  N(14)             -0.01888      -6.10141      -2.17713      -2.03521
    15  C(13)              0.00006       0.06356       0.02268       0.02120
    16  C(13)              0.00035       0.38970       0.13906       0.12999
    17  C(13)              0.00247       2.77796       0.99125       0.92663
    18  C(13)              0.00888       9.97975       3.56102       3.32889
    19  N(14)             -0.00252      -0.81579      -0.29109      -0.27212
    20  C(13)             -0.01309     -14.71037      -5.24903      -4.90685
    21  N(14)              0.01122       3.62569       1.29374       1.20940
    22  H(1)               0.00000      -0.01942      -0.00693      -0.00648
    23  H(1)               0.00000       0.01477       0.00527       0.00493
    24  H(1)               0.00000       0.01161       0.00414       0.00387
    25  H(1)              -0.00001      -0.03341      -0.01192      -0.01114
    26  H(1)               0.00001       0.05304       0.01893       0.01769
    27  H(1)              -0.00013      -0.57813      -0.20629      -0.19284
    28  H(1)              -0.00007      -0.31529      -0.11250      -0.10517
    29  H(1)              -0.00033      -1.46183      -0.52162      -0.48761
    30  H(1)               0.00000       0.01310       0.00468       0.00437
    31  H(1)               0.00001       0.02238       0.00799       0.00747
    32  H(1)               0.00000      -0.00257      -0.00092      -0.00086
    33  H(1)               0.00000       0.00526       0.00188       0.00176
    34  H(1)               0.00006       0.25846       0.09223       0.08621
    35  H(1)              -0.00004      -0.19355      -0.06906      -0.06456
    36  H(1)              -0.00012      -0.54687      -0.19514      -0.18242
    37  H(1)              -0.00033      -1.46985      -0.52448      -0.49029
    38  H(1)               0.00000      -0.00714      -0.00255      -0.00238
    39  H(1)               0.00000      -0.00602      -0.00215      -0.00201
    40  H(1)               0.00000      -0.00270      -0.00097      -0.00090
    41  H(1)               0.00004       0.17817       0.06357       0.05943
    42  H(1)               0.00003       0.11180       0.03989       0.03729
    43  H(1)               0.00022       0.99308       0.35435       0.33125
    44  H(1)              -0.00017      -0.74080      -0.26433      -0.24710
    45  H(1)               0.00013       0.56384       0.20119       0.18808
    46  O(17)              0.05828     -35.32652     -12.60538     -11.78366
    47  H(1)              -0.00174      -7.79003      -2.77968      -2.59847
    48  H(1)               0.00225      10.04193       3.58321       3.34963
    49  Mn(55)             0.00000       0.00541       0.00193       0.00181
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000450     -0.000250     -0.000200
     2   Atom        0.000493      0.000162     -0.000655
     3   Atom        0.000271      0.000488     -0.000759
     4   Atom       -0.000231      0.007744     -0.007512
     5   Atom       -0.007980      0.011450     -0.003470
     6   Atom       -0.009857      0.014473     -0.004616
     7   Atom        0.002265     -0.007801      0.005536
     8   Atom       -0.000065      0.000131     -0.000065
     9   Atom       -0.000039      0.000803     -0.000764
    10   Atom       -0.001700      0.003315     -0.001615
    11   Atom        0.001785      0.005367     -0.007152
    12   Atom       -0.006308      0.005741      0.000567
    13   Atom       -0.015264      0.010636      0.004627
    14   Atom        0.001169      0.002404     -0.003573
    15   Atom        0.000189     -0.000766      0.000577
    16   Atom        0.001312     -0.001329      0.000017
    17   Atom        0.006138     -0.002938     -0.003200
    18   Atom        0.004890     -0.010406      0.005516
    19   Atom        0.004477     -0.003337     -0.001140
    20   Atom        0.009544     -0.010448      0.000905
    21   Atom        0.028239     -0.017214     -0.011025
    22   Atom        0.000326     -0.000159     -0.000166
    23   Atom        0.000776     -0.000554     -0.000222
    24   Atom        0.000187     -0.000272      0.000085
    25   Atom        0.000693      0.000031     -0.000723
    26   Atom        0.000070      0.000376     -0.000446
    27   Atom        0.005307     -0.001278     -0.004029
    28   Atom       -0.001483      0.000553      0.000930
    29   Atom       -0.002760     -0.000474      0.003234
    30   Atom        0.000068     -0.000153      0.000085
    31   Atom        0.000008      0.000096     -0.000104
    32   Atom       -0.000316      0.000225      0.000091
    33   Atom        0.000439      0.000286     -0.000725
    34   Atom       -0.000205      0.000767     -0.000561
    35   Atom        0.006083     -0.001420     -0.004662
    36   Atom       -0.001445      0.002059     -0.000614
    37   Atom       -0.000917      0.003756     -0.002839
    38   Atom        0.000028     -0.000710      0.000682
    39   Atom       -0.000086     -0.000805      0.000891
    40   Atom        0.000114     -0.000441      0.000328
    41   Atom        0.000699     -0.000503     -0.000196
    42   Atom        0.000852     -0.000586     -0.000266
    43   Atom       -0.000899     -0.005210      0.006109
    44   Atom        0.001554     -0.000767     -0.000787
    45   Atom        0.005453     -0.002476     -0.002977
    46   Atom        0.003810     -0.028169      0.024359
    47   Atom       -0.006161     -0.006514      0.012675
    48   Atom        0.001680     -0.006728      0.005048
    49   Atom       -0.636065      0.335968      0.300097
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000605     -0.000646      0.000410
     2   Atom       -0.001249     -0.000658      0.000617
     3   Atom       -0.003221     -0.000789      0.002696
     4   Atom       -0.010382     -0.001807     -0.000597
     5   Atom        0.002398     -0.002424     -0.005356
     6   Atom        0.008649     -0.005584      0.002055
     7   Atom       -0.006861     -0.005998      0.012280
     8   Atom        0.000638     -0.000618     -0.000606
     9   Atom        0.001381     -0.000599     -0.000754
    10   Atom        0.001921     -0.000419     -0.002169
    11   Atom        0.012321     -0.000941     -0.001836
    12   Atom        0.000522      0.002668      0.006704
    13   Atom       -0.003487     -0.005588      0.010064
    14   Atom        0.004751     -0.004290     -0.014178
    15   Atom       -0.000036      0.001053     -0.000061
    16   Atom        0.000101      0.001854      0.000072
    17   Atom        0.001410      0.002257      0.000302
    18   Atom       -0.000711      0.013156     -0.001820
    19   Atom        0.001318     -0.002366     -0.001267
    20   Atom        0.002990      0.001739     -0.001800
    21   Atom        0.002211      0.025113      0.004561
    22   Atom       -0.000407     -0.000398      0.000232
    23   Atom       -0.000488     -0.000843      0.000293
    24   Atom       -0.000480     -0.000720      0.000461
    25   Atom       -0.001142     -0.000295      0.000256
    26   Atom       -0.000854     -0.000368      0.000470
    27   Atom       -0.006256      0.001195     -0.000436
    28   Atom       -0.000683     -0.000753      0.002112
    29   Atom        0.001201      0.002234      0.005718
    30   Atom        0.000647     -0.000796     -0.000657
    31   Atom        0.000444     -0.000343     -0.000374
    32   Atom        0.000465     -0.000413     -0.000727
    33   Atom        0.001155     -0.000339     -0.000365
    34   Atom        0.000782     -0.000227     -0.000378
    35   Atom        0.005812     -0.001213     -0.001191
    36   Atom        0.000072      0.000101     -0.001475
    37   Atom       -0.004237      0.001662     -0.003420
    38   Atom       -0.000287      0.001131     -0.000409
    39   Atom        0.000132      0.001112      0.000236
    40   Atom       -0.000025      0.000651     -0.000029
    41   Atom        0.000326      0.000836      0.000183
    42   Atom       -0.000205      0.000782     -0.000049
    43   Atom       -0.000692      0.006286     -0.001653
    44   Atom        0.000301      0.000259      0.000033
    45   Atom        0.001731     -0.002816     -0.000324
    46   Atom       -0.004242      0.055224     -0.016328
    47   Atom       -0.000474      0.003126     -0.004389
    48   Atom        0.002329      0.009509      0.001672
    49   Atom       -0.166119     -0.246639      0.113544
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0006    -0.085    -0.030    -0.028 -0.0138  0.7184 -0.6955
     1 C(13)  Bbb    -0.0006    -0.077    -0.028    -0.026  0.6526  0.5334  0.5381
              Bcc     0.0012     0.163     0.058     0.054  0.7575 -0.4465 -0.4762
 
              Baa    -0.0010    -0.133    -0.047    -0.044 -0.0865 -0.5427  0.8355
     2 C(13)  Bbb    -0.0009    -0.123    -0.044    -0.041  0.7019  0.5619  0.4377
              Bcc     0.0019     0.256     0.091     0.085  0.7070 -0.6243 -0.3323
 
              Baa    -0.0037    -0.493    -0.176    -0.164  0.4723  0.7070 -0.5264
     3 C(13)  Bbb    -0.0011    -0.147    -0.052    -0.049  0.6677  0.1029  0.7373
              Bcc     0.0048     0.640     0.228     0.213 -0.5754  0.6997  0.4235
 
              Baa    -0.0093    -1.244    -0.444    -0.415  0.5789  0.3785  0.7222
     4 C(13)  Bbb    -0.0056    -0.754    -0.269    -0.251 -0.5852 -0.4239  0.6912
              Bcc     0.0149     1.998     0.713     0.667 -0.5678  0.8228  0.0239
 
              Baa    -0.0090    -0.349    -0.124    -0.116  0.9182 -0.0039  0.3961
     5 N(14)  Bbb    -0.0046    -0.176    -0.063    -0.059 -0.3707  0.3441  0.8627
              Bcc     0.0136     0.525     0.187     0.175  0.1397  0.9389 -0.3145
 
              Baa    -0.0158    -2.118    -0.756    -0.706  0.8397 -0.2720  0.4700
     6 C(13)  Bbb    -0.0015    -0.195    -0.070    -0.065 -0.4514  0.1313  0.8826
              Bcc     0.0172     2.313     0.825     0.772  0.3017  0.9533  0.0125
 
              Baa    -0.0156    -0.603    -0.215    -0.201  0.1820  0.8720 -0.4543
     7 N(14)  Bbb    -0.0021    -0.082    -0.029    -0.027  0.8505  0.0922  0.5178
              Bcc     0.0178     0.685     0.244     0.228 -0.4934  0.4807  0.7249
 
              Baa    -0.0007    -0.092    -0.033    -0.031  0.7594 -0.1194  0.6396
     8 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025 -0.3304  0.7761  0.5372
              Bcc     0.0012     0.167     0.060     0.056  0.5605  0.6192 -0.5499
 
              Baa    -0.0011    -0.148    -0.053    -0.049  0.6182 -0.1417  0.7731
     9 C(13)  Bbb    -0.0010    -0.140    -0.050    -0.047 -0.5438  0.6331  0.5508
              Bcc     0.0021     0.288     0.103     0.096  0.5676  0.7610 -0.3143
 
              Baa    -0.0026    -0.355    -0.127    -0.118 -0.5866  0.4372  0.6817
    10 C(13)  Bbb    -0.0021    -0.279    -0.100    -0.093  0.7561 -0.0061  0.6545
              Bcc     0.0047     0.634     0.226     0.211  0.2903  0.8994 -0.3269
 
              Baa    -0.0090    -1.210    -0.432    -0.404  0.7122 -0.6454 -0.2762
    11 C(13)  Bbb    -0.0072    -0.964    -0.344    -0.322  0.2636 -0.1188  0.9573
              Bcc     0.0162     2.174     0.776     0.725  0.6506  0.7546 -0.0855
 
              Baa    -0.0075    -0.291    -0.104    -0.097  0.8754  0.1899 -0.4445
    12 N(14)  Bbb    -0.0030    -0.116    -0.042    -0.039  0.4693 -0.5542  0.6874
              Bcc     0.0106     0.408     0.145     0.136  0.1159  0.8104  0.5743
 
              Baa    -0.0168    -2.249    -0.802    -0.750  0.9710  0.0367  0.2364
    13 C(13)  Bbb    -0.0025    -0.333    -0.119    -0.111 -0.1617 -0.6275  0.7616
              Bcc     0.0192     2.581     0.921     0.861 -0.1763  0.7778  0.6033
 
              Baa    -0.0151    -0.582    -0.208    -0.194  0.0228  0.6259  0.7796
    14 N(14)  Bbb    -0.0015    -0.057    -0.020    -0.019  0.9232 -0.3124  0.2238
              Bcc     0.0166     0.639     0.228     0.213  0.3836  0.7146 -0.5850
 
              Baa    -0.0008    -0.103    -0.037    -0.034 -0.0899  0.9892  0.1154
    15 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.7635  0.1428 -0.6298
              Bcc     0.0015     0.195     0.070     0.065  0.6395 -0.0315  0.7681
 
              Baa    -0.0013    -0.179    -0.064    -0.060 -0.0184  0.9994 -0.0283
    16 C(13)  Bbb    -0.0013    -0.174    -0.062    -0.058 -0.5793  0.0124  0.8150
              Bcc     0.0026     0.353     0.126     0.118  0.8149  0.0314  0.5787
 
              Baa    -0.0037    -0.499    -0.178    -0.166 -0.2279  0.0349  0.9731
    17 C(13)  Bbb    -0.0031    -0.423    -0.151    -0.141 -0.1338  0.9887 -0.0668
              Bcc     0.0069     0.921     0.329     0.307  0.9645  0.1455  0.2206
 
              Baa    -0.0107    -1.439    -0.514    -0.480 -0.1480  0.9624  0.2278
    18 C(13)  Bbb    -0.0077    -1.040    -0.371    -0.347  0.7026  0.2644 -0.6606
              Bcc     0.0185     2.479     0.885     0.827  0.6960 -0.0622  0.7153
 
              Baa    -0.0039    -0.151    -0.054    -0.050 -0.0346  0.9203  0.3897
    19 N(14)  Bbb    -0.0017    -0.067    -0.024    -0.022  0.3973 -0.3451  0.8503
              Bcc     0.0057     0.218     0.078     0.073  0.9170  0.1842 -0.3537
 
              Baa    -0.0112    -1.507    -0.538    -0.503 -0.1541  0.9739  0.1666
    20 C(13)  Bbb     0.0010     0.136     0.049     0.045 -0.1327 -0.1875  0.9733
              Bcc     0.0102     1.371     0.489     0.457  0.9791  0.1279  0.1581
 
              Baa    -0.0246    -0.950    -0.339    -0.317 -0.3796 -0.3997  0.8344
    21 N(14)  Bbb    -0.0161    -0.622    -0.222    -0.207 -0.2334  0.9140  0.3317
              Bcc     0.0408     1.572     0.561     0.524  0.8952  0.0688  0.4402
 
              Baa    -0.0004    -0.211    -0.075    -0.070  0.0996  0.7800 -0.6178
    22 H(1)   Bbb    -0.0004    -0.206    -0.073    -0.069  0.6167  0.4389  0.6535
              Bcc     0.0008     0.417     0.149     0.139  0.7809 -0.4461 -0.4373
 
              Baa    -0.0007    -0.387    -0.138    -0.129 -0.0382  0.8340 -0.5504
    23 H(1)   Bbb    -0.0007    -0.371    -0.132    -0.124  0.5507  0.4772  0.6848
              Bcc     0.0014     0.758     0.270     0.253  0.8338 -0.2769 -0.4776
 
              Baa    -0.0006    -0.316    -0.113    -0.105  0.3612 -0.5464  0.7556
    24 H(1)   Bbb    -0.0006    -0.306    -0.109    -0.102  0.6563  0.7246  0.2102
              Bcc     0.0012     0.622     0.222     0.207  0.6624 -0.4200 -0.6203
 
              Baa    -0.0008    -0.449    -0.160    -0.150  0.4777  0.7569 -0.4460
    25 H(1)   Bbb    -0.0008    -0.413    -0.147    -0.138  0.3893  0.2727  0.8798
              Bcc     0.0016     0.862     0.308     0.288  0.7875 -0.5939 -0.1644
 
              Baa    -0.0007    -0.355    -0.127    -0.119 -0.3432 -0.6054  0.7181
    26 H(1)   Bbb    -0.0006    -0.335    -0.120    -0.112  0.7187  0.3229  0.6157
              Bcc     0.0013     0.691     0.247     0.230 -0.6047  0.7275  0.3243
 
              Baa    -0.0051    -2.730    -0.974    -0.911  0.5196  0.8193 -0.2426
    27 H(1)   Bbb    -0.0041    -2.180    -0.778    -0.727  0.0476  0.2558  0.9656
              Bcc     0.0092     4.910     1.752     1.638  0.8531 -0.5132  0.0939
 
              Baa    -0.0017    -0.912    -0.325    -0.304  0.9761  0.1371  0.1686
    28 H(1)   Bbb    -0.0014    -0.736    -0.263    -0.245  0.0123  0.7398 -0.6727
              Bcc     0.0031     1.648     0.588     0.550 -0.2170  0.6587  0.7204
 
              Baa    -0.0047    -2.515    -0.897    -0.839  0.2324  0.7574 -0.6102
    29 H(1)   Bbb    -0.0033    -1.743    -0.622    -0.581  0.9455 -0.3231 -0.0408
              Bcc     0.0080     4.258     1.519     1.420  0.2281  0.5675  0.7912
 
              Baa    -0.0007    -0.384    -0.137    -0.128  0.6869  0.0556  0.7246
    30 H(1)   Bbb    -0.0007    -0.371    -0.132    -0.124 -0.4015  0.8601  0.3146
              Bcc     0.0014     0.755     0.269     0.252 -0.6058 -0.5070  0.6131
 
              Baa    -0.0004    -0.212    -0.076    -0.071  0.7799 -0.2765  0.5615
    31 H(1)   Bbb    -0.0004    -0.208    -0.074    -0.069 -0.2241  0.7143  0.6630
              Bcc     0.0008     0.420     0.150     0.140  0.5844  0.6430 -0.4951
 
              Baa    -0.0006    -0.312    -0.111    -0.104  0.7960 -0.5876 -0.1452
    32 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.4627  0.4361  0.7719
              Bcc     0.0012     0.615     0.219     0.205  0.3902  0.6816 -0.6190
 
              Baa    -0.0009    -0.454    -0.162    -0.151 -0.2239  0.4966  0.8386
    33 H(1)   Bbb    -0.0008    -0.413    -0.147    -0.138  0.6652 -0.5510  0.5039
              Bcc     0.0016     0.867     0.309     0.289  0.7123  0.6706 -0.2070
 
              Baa    -0.0007    -0.358    -0.128    -0.120  0.4532 -0.0120  0.8913
    34 H(1)   Bbb    -0.0006    -0.338    -0.121    -0.113  0.7547 -0.5269 -0.3909
              Bcc     0.0013     0.697     0.249     0.232  0.4743  0.8499 -0.2298
 
              Baa    -0.0052    -2.775    -0.990    -0.926 -0.2089  0.5713  0.7937
    35 H(1)   Bbb    -0.0042    -2.261    -0.807    -0.754 -0.4457  0.6668 -0.5972
              Bcc     0.0094     5.036     1.797     1.680  0.8705  0.4785 -0.1153
 
              Baa    -0.0015    -0.804    -0.287    -0.268  0.8908 -0.1888 -0.4134
    36 H(1)   Bbb    -0.0012    -0.644    -0.230    -0.215  0.4544  0.3584  0.8155
              Bcc     0.0027     1.448     0.517     0.483  0.0058  0.9143 -0.4051
 
              Baa    -0.0043    -2.297    -0.820    -0.766  0.1043  0.4344  0.8947
    37 H(1)   Bbb    -0.0033    -1.774    -0.633    -0.592  0.8765  0.3849 -0.2891
              Bcc     0.0076     4.071     1.453     1.358 -0.4699  0.8144 -0.3406
 
              Baa    -0.0008    -0.446    -0.159    -0.149 -0.5363  0.6244  0.5679
    38 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143  0.6069  0.7529 -0.2547
              Bcc     0.0016     0.875     0.312     0.292  0.5866 -0.2080  0.7827
 
              Baa    -0.0008    -0.451    -0.161    -0.150  0.3476  0.8733 -0.3414
    39 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143  0.7646 -0.4748 -0.4358
              Bcc     0.0016     0.879     0.314     0.293  0.5426  0.1096  0.8328
 
              Baa    -0.0004    -0.236    -0.084    -0.079  0.0068  0.9995  0.0319
    40 H(1)   Bbb    -0.0004    -0.234    -0.084    -0.078  0.7624  0.0155 -0.6469
              Bcc     0.0009     0.470     0.168     0.157  0.6471 -0.0288  0.7619
 
              Baa    -0.0007    -0.372    -0.133    -0.124 -0.5269  0.0885  0.8453
    41 H(1)   Bbb    -0.0006    -0.310    -0.111    -0.103 -0.1292  0.9747 -0.1826
              Bcc     0.0013     0.682     0.243     0.228  0.8401  0.2054  0.5021
 
              Baa    -0.0007    -0.371    -0.133    -0.124 -0.4433 -0.4924  0.7490
    42 H(1)   Bbb    -0.0006    -0.310    -0.110    -0.103 -0.1409  0.8635  0.4842
              Bcc     0.0013     0.681     0.243     0.227  0.8852 -0.1091  0.4522
 
              Baa    -0.0055    -2.925    -1.044    -0.976 -0.1667  0.9595  0.2272
    43 H(1)   Bbb    -0.0045    -2.415    -0.862    -0.806  0.8490  0.2569 -0.4618
              Bcc     0.0100     5.340     1.906     1.781  0.5015 -0.1159  0.8574
 
              Baa    -0.0008    -0.435    -0.155    -0.145 -0.1091  0.0033  0.9940
    44 H(1)   Bbb    -0.0008    -0.430    -0.153    -0.143 -0.1247  0.9921 -0.0170
              Bcc     0.0016     0.865     0.309     0.288  0.9862  0.1258  0.1079
 
              Baa    -0.0039    -2.062    -0.736    -0.688  0.3144 -0.1739  0.9332
    45 H(1)   Bbb    -0.0028    -1.482    -0.529    -0.494 -0.1270  0.9665  0.2229
              Bcc     0.0066     3.544     1.265     1.182  0.9408  0.1886 -0.2818
 
              Baa    -0.0455     3.289     1.174     1.097  0.6592 -0.4245 -0.6207
    46 O(17)  Bbb    -0.0271     1.963     0.700     0.655  0.4187  0.8928 -0.1659
              Bcc     0.0726    -5.252    -1.874    -1.752  0.6246 -0.1505  0.7663
 
              Baa    -0.0075    -4.010    -1.431    -1.338 -0.2230  0.9448  0.2399
    47 H(1)   Bbb    -0.0066    -3.525    -1.258    -1.176  0.9626  0.2523 -0.0987
              Bcc     0.0141     7.535     2.689     2.513  0.1537 -0.2089  0.9658
 
              Baa    -0.0075    -4.010    -1.431    -1.338 -0.4568  0.8589  0.2314
    48 H(1)   Bbb    -0.0059    -3.141    -1.121    -1.048  0.6176  0.4935 -0.6124
              Bcc     0.0134     7.152     2.552     2.386  0.6402  0.1369  0.7559
 
              Baa    -0.7145   -94.274   -33.639   -31.446  0.9668  0.1290  0.2206
    49 Mn(55) Bbb     0.2083    27.486     9.808     9.168  0.0654  0.7094 -0.7018
              Bcc     0.5062    66.788    23.832    22.278 -0.2470  0.6929  0.6774
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   52201.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000157272    0.000221017    0.000077099
      3        6          -0.000337831    0.001168375   -0.000472576
      4        6           0.000350978   -0.001317810    0.000950007
      5        7           0.000390351   -0.000733880    0.001156861
      6        6           0.001773536   -0.002026684   -0.001079250
      7        7          -0.004903398    0.000486939    0.000343123
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000047491   -0.000262864    0.000065485
     10        6           0.000344532   -0.000657639    0.000893804
     11        6           0.000169872    0.001128856   -0.000972706
     12        7           0.000297756    0.001207919    0.000361555
     13        6           0.000349968    0.001116375   -0.002651468
     14        7          -0.005032229    0.000643747    0.002877483
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000054545   -0.000028469   -0.000003463
     17        6          -0.000634579    0.000246597    0.000343671
     18        6           0.001827348   -0.000016240   -0.000755152
     19        7           0.000529968   -0.000017270   -0.000534584
     20        6          -0.000438616   -0.000464528   -0.001532725
     21        7          -0.001777425    0.001298852    0.005132089
     22        1          -0.000165793   -0.000011940    0.000094360
     23        1           0.000063412   -0.000197120   -0.000005921
     24        1           0.000020354    0.000013646    0.000070465
     25        1           0.000048185    0.000141636    0.000109485
     26        1           0.000038486   -0.000224891   -0.000076774
     27        1          -0.000154347    0.000623584   -0.000431016
     28        1          -0.000113556    0.000284029   -0.000202226
     29        1           0.000105385    0.000496216    0.000183662
     30        1           0.000024062   -0.000102718   -0.000028728
     31        1          -0.000062208    0.000013930    0.000094365
     32        1           0.000027642   -0.000027651    0.000003724
     33        1           0.000070144   -0.000039419   -0.000050757
     34        1           0.000031595    0.000120223   -0.000000782
     35        1           0.000147659   -0.000936473    0.000664423
     36        1          -0.000081667   -0.000282795   -0.000017930
     37        1           0.000210103   -0.000293148    0.000333181
     38        1          -0.000024263   -0.000048571   -0.000015180
     39        1           0.000035435    0.000131590   -0.000082502
     40        1           0.000069195    0.000032160    0.000091738
     41        1           0.000079269   -0.000066203   -0.000004834
     42        1           0.000038385    0.000057263    0.000005453
     43        1          -0.000303019    0.000120375   -0.000097193
     44        1          -0.000160878    0.000045335    0.000101900
     45        1          -0.000153102   -0.000148057   -0.000009143
     46        8           0.002317704   -0.006013734   -0.000788921
     47        1           0.001274308   -0.000097551    0.002228282
     48        1          -0.005243108    0.007131726   -0.001995997
     49       25           0.009041242   -0.002862114   -0.003807378
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009041242 RMS     0.001575466

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008059291 RMS     0.000762815
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00721   0.00760
     Eigenvalues ---    0.00815   0.00833   0.00854   0.01363   0.01406
     Eigenvalues ---    0.01411   0.01775   0.01831   0.01869   0.01876
     Eigenvalues ---    0.01883   0.01896   0.01911   0.01962   0.02002
     Eigenvalues ---    0.02112   0.02115   0.02140   0.02267   0.02270
     Eigenvalues ---    0.02277   0.02289   0.02334   0.02527   0.02777
     Eigenvalues ---    0.03888   0.03966   0.04056   0.04308   0.04708
     Eigenvalues ---    0.05283   0.05294   0.05313   0.05322   0.05367
     Eigenvalues ---    0.05460   0.05560   0.05565   0.05576   0.07011
     Eigenvalues ---    0.09381   0.09407   0.09442   0.11242   0.11762
     Eigenvalues ---    0.12822   0.12844   0.12915   0.13204   0.14551
     Eigenvalues ---    0.15801   0.15973   0.15981   0.15987   0.15994
     Eigenvalues ---    0.15994   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16180   0.19641   0.20844   0.22165
     Eigenvalues ---    0.22712   0.22746   0.22782   0.22951   0.23317
     Eigenvalues ---    0.23561   0.23679   0.23891   0.24859   0.24895
     Eigenvalues ---    0.24975   0.27296   0.27313   0.28188   0.31741
     Eigenvalues ---    0.31868   0.31976   0.33736   0.33747   0.33872
     Eigenvalues ---    0.33874   0.33965   0.33973   0.33978   0.33991
     Eigenvalues ---    0.34070   0.34121   0.34190   0.34197   0.34248
     Eigenvalues ---    0.34270   0.34330   0.36158   0.36207   0.36339
     Eigenvalues ---    0.36340   0.36351   0.36429   0.38886   0.39399
     Eigenvalues ---    0.39862   0.42771   0.42895   0.43140   0.45027
     Eigenvalues ---    0.45114   0.45146   0.45151   0.45167   0.45327
     Eigenvalues ---    0.50251   0.50494   0.50731   0.51408   0.53307
     Eigenvalues ---    0.53309   0.53404   0.536081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.26130344D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03788541 RMS(Int)=  0.00170485
 Iteration  2 RMS(Cart)=  0.00174403 RMS(Int)=  0.00043256
 Iteration  3 RMS(Cart)=  0.00000561 RMS(Int)=  0.00043253
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00043253
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00001   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00001   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00020   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00010   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00010   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00025   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00035   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00004   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00011   0.00000   0.00000   0.00000   5.93903
    R1        2.93659  -0.00007   0.00000  -0.00048  -0.00044   2.93615
    R2        2.06876   0.00016   0.00000   0.00047   0.00048   2.06924
    R3        2.07212  -0.00020   0.00000  -0.00059  -0.00063   2.07150
    R4        2.07375   0.00007   0.00000   0.00021   0.00022   2.07397
    R5        2.83884  -0.00011   0.00000  -0.00043  -0.00044   2.83840
    R6        2.06998  -0.00012   0.00000  -0.00034  -0.00034   2.06965
    R7        2.07547   0.00021   0.00000   0.00061   0.00061   2.07608
    R8        2.61613  -0.00028   0.00000  -0.00048  -0.00051   2.61561
    R9        2.65051   0.00071   0.00000   0.00157   0.00157   2.65208
   R10        2.66941  -0.00050   0.00000  -0.00123  -0.00124   2.66817
   R11        2.03537   0.00059   0.00000   0.00162   0.00162   2.03698
   R12        2.57379   0.00016   0.00000   0.00027   0.00029   2.57407
   R13        1.91806  -0.00033   0.00000  -0.00072  -0.00072   1.91734
   R14        2.54887   0.00061   0.00000   0.00107   0.00107   2.54995
   R15        2.03417   0.00023   0.00000   0.00062   0.00062   2.03478
   R16        3.69753   0.00227   0.00000   0.01439   0.01437   3.71190
   R17        2.93665  -0.00019   0.00000  -0.00075  -0.00074   2.93591
   R18        2.07127   0.00008   0.00000   0.00024   0.00019   2.07146
   R19        2.06913   0.00008   0.00000   0.00023   0.00028   2.06942
   R20        2.07368   0.00001   0.00000   0.00004   0.00005   2.07373
   R21        2.83944  -0.00035   0.00000  -0.00012  -0.00017   2.83927
   R22        2.07010  -0.00002   0.00000  -0.00006  -0.00006   2.07004
   R23        2.07544   0.00012   0.00000   0.00035   0.00035   2.07579
   R24        2.61529   0.00015   0.00000   0.00046   0.00042   2.61571
   R25        2.65206   0.00015   0.00000   0.00061   0.00061   2.65266
   R26        2.66672  -0.00082   0.00000  -0.00165  -0.00167   2.66504
   R27        2.03759   0.00019   0.00000   0.00051   0.00051   2.03810
   R28        2.57675   0.00016   0.00000   0.00070   0.00069   2.57744
   R29        1.91801  -0.00027   0.00000  -0.00060  -0.00060   1.91741
   R30        2.54951   0.00039   0.00000   0.00073   0.00073   2.55025
   R31        2.03552   0.00022   0.00000   0.00061   0.00061   2.03613
   R32        3.69572   0.00299   0.00000   0.02039   0.02033   3.71605
   R33        2.91703   0.00007   0.00000  -0.00009  -0.00007   2.91696
   R34        2.07344  -0.00003   0.00000  -0.00009  -0.00012   2.07333
   R35        2.07389  -0.00013   0.00000  -0.00039  -0.00038   2.07351
   R36        2.06777   0.00012   0.00000   0.00033   0.00034   2.06811
   R37        2.84426  -0.00022   0.00000  -0.00034  -0.00035   2.84391
   R38        2.07759   0.00010   0.00000   0.00028   0.00028   2.07787
   R39        2.07778   0.00007   0.00000   0.00019   0.00019   2.07798
   R40        2.61828  -0.00074   0.00000  -0.00103  -0.00105   2.61723
   R41        2.64958   0.00066   0.00000   0.00133   0.00134   2.65092
   R42        2.67252  -0.00093   0.00000  -0.00185  -0.00187   2.67065
   R43        2.03556   0.00016   0.00000   0.00045   0.00045   2.03600
   R44        2.58197   0.00027   0.00000   0.00035   0.00037   2.58233
   R45        1.91844  -0.00019   0.00000  -0.00041  -0.00041   1.91802
   R46        2.54640   0.00044   0.00000   0.00078   0.00078   2.54718
   R47        2.03836   0.00002   0.00000   0.00007   0.00007   2.03842
   R48        3.83081  -0.00057   0.00000  -0.00298  -0.00299   3.82782
   R49        1.85171  -0.00137   0.00000  -0.00265  -0.00265   1.84906
   R50        1.83368   0.00806   0.00000   0.01505   0.01505   1.84874
   R51        3.96174   0.00121   0.00000   0.01051   0.01051   3.97225
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    A2        1.94175  -0.00011   0.00000  -0.00082  -0.00081   1.94093
    A3        1.95332   0.00002   0.00000   0.00015   0.00013   1.95345
    A4        1.88554  -0.00003   0.00000  -0.00020  -0.00018   1.88536
    A5        1.87595  -0.00007   0.00000  -0.00013  -0.00014   1.87581
    A6        1.88993   0.00002   0.00000  -0.00015  -0.00013   1.88980
    A7        1.96155   0.00023   0.00000   0.00106   0.00102   1.96257
    A8        1.91414  -0.00008   0.00000  -0.00009  -0.00010   1.91404
    A9        1.91224  -0.00002   0.00000  -0.00011  -0.00007   1.91216
   A10        1.89609  -0.00011   0.00000  -0.00072  -0.00071   1.89538
   A11        1.91931  -0.00007   0.00000  -0.00023  -0.00022   1.91909
   A12        1.85754   0.00004   0.00000   0.00003   0.00003   1.85757
   A13        2.30944  -0.00012   0.00000   0.00022   0.00018   2.30961
   A14        2.14636  -0.00025   0.00000  -0.00149  -0.00145   2.14490
   A15        1.82578   0.00037   0.00000   0.00165   0.00164   1.82742
   A16        1.91358  -0.00005   0.00000  -0.00095  -0.00097   1.91261
   A17        2.22898   0.00040   0.00000   0.00292   0.00289   2.23187
   A18        2.14012  -0.00033   0.00000  -0.00158  -0.00161   2.13852
   A19        1.91588  -0.00048   0.00000  -0.00179  -0.00180   1.91408
   A20        2.18182   0.00020   0.00000   0.00065   0.00066   2.18247
   A21        2.18525   0.00029   0.00000   0.00121   0.00122   2.18646
   A22        1.91032  -0.00005   0.00000   0.00018   0.00015   1.91047
   A23        2.16921   0.00023   0.00000   0.00138   0.00137   2.17059
   A24        2.20264  -0.00017   0.00000  -0.00108  -0.00110   2.20154
   A25        1.85920   0.00022   0.00000   0.00094   0.00092   1.86012
   A26        2.14589   0.00146   0.00000   0.00787   0.00775   2.15364
   A27        2.27046  -0.00164   0.00000  -0.00678  -0.00678   2.26368
   A28        1.94095  -0.00012   0.00000  -0.00092  -0.00089   1.94007
   A29        1.91459   0.00015   0.00000   0.00117   0.00114   1.91573
   A30        1.95257  -0.00001   0.00000  -0.00016  -0.00016   1.95241
   A31        1.88600  -0.00001   0.00000   0.00009   0.00009   1.88609
   A32        1.89035   0.00002   0.00000  -0.00034  -0.00031   1.89005
   A33        1.87704  -0.00003   0.00000   0.00019   0.00015   1.87720
   A34        1.96487  -0.00030   0.00000   0.00192   0.00179   1.96665
   A35        1.90964   0.00013   0.00000   0.00007   0.00008   1.90972
   A36        1.91443   0.00008   0.00000  -0.00053  -0.00047   1.91396
   A37        1.89456   0.00002   0.00000  -0.00119  -0.00116   1.89340
   A38        1.91969   0.00012   0.00000  -0.00028  -0.00025   1.91945
   A39        1.85742  -0.00003   0.00000  -0.00009  -0.00011   1.85732
   A40        2.30331  -0.00034   0.00000  -0.00123  -0.00130   2.30201
   A41        2.15194  -0.00014   0.00000   0.00022   0.00023   2.15217
   A42        1.82578   0.00048   0.00000   0.00157   0.00159   1.82736
   A43        1.91426  -0.00019   0.00000  -0.00055  -0.00062   1.91364
   A44        2.22387   0.00065   0.00000   0.00360   0.00348   2.22735
   A45        2.14503  -0.00046   0.00000  -0.00324  -0.00335   2.14168
   A46        1.91530  -0.00063   0.00000  -0.00216  -0.00218   1.91312
   A47        2.18223   0.00032   0.00000   0.00118   0.00119   2.18342
   A48        2.18543   0.00031   0.00000   0.00105   0.00106   2.18649
   A49        1.90860   0.00016   0.00000   0.00099   0.00096   1.90956
   A50        2.17353   0.00005   0.00000   0.00040   0.00040   2.17393
   A51        2.20034  -0.00019   0.00000  -0.00104  -0.00104   2.19930
   A52        1.86081   0.00018   0.00000   0.00024   0.00025   1.86106
   A53        2.17241   0.00100   0.00000   0.00382   0.00367   2.17608
   A54        2.24836  -0.00116   0.00000  -0.00308  -0.00309   2.24527
   A55        1.94770  -0.00001   0.00000  -0.00028  -0.00027   1.94743
   A56        1.94657  -0.00002   0.00000  -0.00022  -0.00023   1.94635
   A57        1.91597   0.00004   0.00000   0.00049   0.00048   1.91645
   A58        1.90021  -0.00003   0.00000  -0.00062  -0.00061   1.89961
   A59        1.87528   0.00000   0.00000   0.00011   0.00012   1.87540
   A60        1.87532   0.00003   0.00000   0.00055   0.00054   1.87586
   A61        1.97093  -0.00070   0.00000  -0.00186  -0.00189   1.96904
   A62        1.90914   0.00026   0.00000   0.00042   0.00044   1.90958
   A63        1.90991   0.00013   0.00000   0.00044   0.00043   1.91034
   A64        1.90695   0.00022   0.00000   0.00044   0.00044   1.90739
   A65        1.90825   0.00023   0.00000   0.00050   0.00051   1.90876
   A66        1.85508  -0.00010   0.00000   0.00019   0.00018   1.85526
   A67        2.29942  -0.00074   0.00000  -0.00113  -0.00116   2.29826
   A68        2.15684   0.00063   0.00000   0.00074   0.00078   2.15762
   A69        1.82692   0.00011   0.00000   0.00039   0.00039   1.82731
   A70        1.91619   0.00024   0.00000   0.00006   0.00007   1.91627
   A71        2.23326   0.00017   0.00000   0.00175   0.00174   2.23500
   A72        2.13350  -0.00042   0.00000  -0.00185  -0.00186   2.13165
   A73        1.91125  -0.00031   0.00000  -0.00065  -0.00065   1.91060
   A74        2.18770   0.00010   0.00000  -0.00002  -0.00002   2.18769
   A75        2.18423   0.00021   0.00000   0.00067   0.00067   2.18490
   A76        1.91556  -0.00036   0.00000  -0.00071  -0.00072   1.91484
   A77        2.16083   0.00031   0.00000   0.00116   0.00116   2.16199
   A78        2.20679   0.00005   0.00000  -0.00045  -0.00044   2.20635
   A79        1.85485   0.00031   0.00000   0.00091   0.00092   1.85576
   A80        2.12820   0.00255   0.00000   0.01311   0.01306   2.14126
   A81        2.29841  -0.00285   0.00000  -0.01372  -0.01367   2.28474
   A82        1.90922   0.00168   0.00000   0.01667   0.01251   1.92174
   A83        2.21968  -0.00236   0.00000  -0.00828  -0.01243   2.20725
   A84        2.14622   0.00088   0.00000   0.01165   0.00749   2.15371
   A85        1.84691  -0.00060   0.00000  -0.00551  -0.00568   1.84123
   A86        1.79472  -0.00008   0.00000   0.00140   0.00147   1.79619
   A87        1.87491  -0.00008   0.00000   0.00032   0.00023   1.87513
   A88        1.79241   0.00039   0.00000   0.00583   0.00582   1.79823
   A89        1.79513  -0.00098   0.00000  -0.01249  -0.01241   1.78272
   A90        2.31729   0.00101   0.00000   0.00744   0.00743   2.32472
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   D11        1.21732   0.00001   0.00000  -0.00845  -0.00842   1.20889
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   D16        3.07963  -0.00019   0.00000  -0.00302  -0.00306   3.07657
   D17       -0.09556   0.00022   0.00000   0.01013   0.01013  -0.08544
   D18       -0.00041  -0.00027   0.00000  -0.01033  -0.01038  -0.01079
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   D21        0.08019  -0.00008   0.00000  -0.00637  -0.00637   0.07383
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   D37       -2.90722  -0.00096   0.00000  -0.02116  -0.02122  -2.92843
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   D79        0.96816   0.00047   0.00000   0.01931   0.01935   0.98752
   D80        2.07577   0.00147   0.00000   0.04723   0.04722   2.12299
   D81        0.19983   0.00161   0.00000   0.04536   0.04536   0.24518
   D82       -2.24262   0.00076   0.00000   0.04056   0.04056  -2.20206
   D83       -1.06138   0.00005   0.00000  -0.00014  -0.00013  -1.06152
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   D85        1.06846  -0.00004   0.00000  -0.00045  -0.00045   1.06801
   D86        1.06822  -0.00001   0.00000  -0.00129  -0.00127   1.06695
   D87       -1.05940   0.00000   0.00000  -0.00089  -0.00088  -1.06028
   D88       -3.08512  -0.00011   0.00000  -0.00160  -0.00159  -3.08671
   D89       -3.13851   0.00004   0.00000  -0.00042  -0.00042  -3.13893
   D90        1.01706   0.00005   0.00000  -0.00002  -0.00003   1.01703
   D91       -1.00866  -0.00006   0.00000  -0.00072  -0.00074  -1.00941
   D92        0.03830  -0.00008   0.00000   0.00275   0.00274   0.04104
   D93       -3.10386  -0.00011   0.00000   0.00322   0.00319  -3.10068
   D94        2.16716  -0.00006   0.00000   0.00234   0.00234   2.16950
   D95       -0.97501  -0.00010   0.00000   0.00281   0.00280  -0.97222
   D96       -2.09247   0.00007   0.00000   0.00309   0.00310  -2.08937
   D97        1.04855   0.00003   0.00000   0.00356   0.00355   1.05210
   D98       -3.14068  -0.00014   0.00000   0.00121   0.00119  -3.13949
   D99        0.02398   0.00003   0.00000   0.00318   0.00319   0.02716
   D100       0.00140  -0.00011   0.00000   0.00081   0.00080   0.00221
   D101      -3.11712   0.00007   0.00000   0.00278   0.00280  -3.11432
   D102      -3.14073   0.00010   0.00000  -0.00201  -0.00199   3.14046
   D103      -0.00254   0.00004   0.00000  -0.00011  -0.00010  -0.00264
   D104       0.00042   0.00007   0.00000  -0.00165  -0.00165  -0.00122
   D105       3.13861   0.00001   0.00000   0.00025   0.00025   3.13886
   D106      -0.00273   0.00010   0.00000   0.00031   0.00032  -0.00241
   D107       3.08269   0.00018   0.00000   0.00479   0.00488   3.08757
   D108       3.11736  -0.00005   0.00000  -0.00146  -0.00148   3.11588
   D109      -0.08041   0.00003   0.00000   0.00302   0.00308  -0.07733
   D110      -0.00219  -0.00001   0.00000   0.00194   0.00194  -0.00025
   D111       3.13646  -0.00007   0.00000   0.00187   0.00187   3.13833
   D112      -3.14038   0.00005   0.00000   0.00004   0.00004  -3.14034
   D113      -0.00174   0.00000   0.00000  -0.00003  -0.00002  -0.00176
   D114       0.00297  -0.00006   0.00000  -0.00137  -0.00137   0.00160
   D115      -3.07478  -0.00041   0.00000  -0.00777  -0.00773  -3.08251
   D116      -3.13559   0.00000   0.00000  -0.00130  -0.00131  -3.13689
   D117       0.06986  -0.00035   0.00000  -0.00769  -0.00767   0.06219
   D118      -1.01492  -0.00016   0.00000  -0.01388  -0.01383  -1.02875
   D119       0.90059  -0.00070   0.00000  -0.01747  -0.01758   0.88301
   D120       3.01715  -0.00095   0.00000  -0.02411  -0.02413   2.99302
   D121       2.05443   0.00013   0.00000  -0.00721  -0.00715   2.04728
   D122      -2.31324  -0.00041   0.00000  -0.01081  -0.01091  -2.32415
   D123      -0.19669  -0.00066   0.00000  -0.01744  -0.01745  -0.21413
   D124      -1.63002  -0.00062   0.00000  -0.00047  -0.00051  -1.63053
   D125       2.70907   0.00050   0.00000   0.01086   0.01094   2.72001
   D126       0.59353   0.00023   0.00000   0.01064   0.01071   0.60424
   D127       1.36066   0.00141   0.00000   0.18747   0.18736   1.54802
   D128      -0.58343   0.00253   0.00000   0.19880   0.19880  -0.38463
   D129      -2.69897   0.00226   0.00000   0.19858   0.19858  -2.50039
         Item               Value     Threshold  Converged?
 Maximum Force            0.008059     0.000450     NO 
 RMS     Force            0.000775     0.000300     NO 
 Maximum Displacement     0.309839     0.001800     NO 
 RMS     Displacement     0.037873     0.001200     NO 
 Predicted change in Energy=-1.295094D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.696614   -3.533164    0.549800
      3          6           0       -2.389141   -2.840209    0.292160
      4          6           0       -1.969552   -1.984847   -0.711882
      5          7           0       -1.298134   -2.919798    1.171342
      6          6           0       -0.281393   -2.138204    0.712238
      7          7           0       -0.656328   -1.543469   -0.439510
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.881722    4.039157    0.436535
     10          6           0       -1.722752    3.193287   -0.009249
     11          6           0       -1.665146    1.955635   -0.626375
     12          7           0       -0.382197    3.536575    0.226381
     13          6           0        0.431853    2.539698   -0.225111
     14          7           0       -0.320046    1.551284   -0.753241
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.810027   -0.308002    1.841528
     17          6           0        3.911760   -0.362468    0.635305
     18          6           0        2.553751   -0.134308    0.487253
     19          7           0        4.360952   -0.685742   -0.653724
     20          6           0        3.308696   -0.650674   -1.524861
     21          7           0        2.182166   -0.317649   -0.863886
     22          1           0       -5.425905   -3.432999    1.878023
     23          1           0       -4.696112   -1.849450    1.556824
     24          1           0       -3.916234   -2.984513    2.681178
     25          1           0       -4.305815   -3.478591   -0.358706
     26          1           0       -3.523384   -4.600486    0.744143
     27          1           0       -2.510582   -1.684596   -1.594525
     28          1           0       -1.267084   -3.487891    2.011430
     29          1           0        0.679540   -2.048519    1.189709
     30          1           0       -3.342321    2.924548    2.277773
     31          1           0       -3.993247    4.573764    2.237149
     32          1           0       -2.270044    4.317705    2.542732
     33          1           0       -3.779002    3.708073   -0.097520
     34          1           0       -2.716114    5.085568    0.146336
     35          1           0       -2.491195    1.341315   -0.948015
     36          1           0       -0.067787    4.402164    0.652307
     37          1           0        1.508319    2.564742   -0.185810
     38          1           0        3.553745    0.995693    3.088247
     39          1           0        3.290926   -0.747349    3.367433
     40          1           0        4.743908    0.046581    3.985117
     41          1           0        5.327837   -1.271638    1.952520
     42          1           0        5.593409    0.446351    1.678974
     43          1           0        1.844115    0.162865    1.241514
     44          1           0        5.319076   -0.909825   -0.902638
     45          1           0        3.394241   -0.859453   -2.579688
     46          8           0       -0.620465   -0.149192   -3.407009
     47          1           0       -0.318966   -0.646423   -4.193952
     48          1           0       -1.396448    0.401584   -3.634135
     49         25           0        0.264857   -0.170986   -1.500641
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553743   0.000000
     3  C    2.540143   1.502016   0.000000
     4  C    3.625040   2.640430   1.384124   0.000000
     5  N    3.227624   2.552497   1.403422   2.207140   0.000000
     6  C    4.385926   3.692701   2.260947   2.213937   1.362141
     7  N    4.603742   3.765761   2.284626   1.411934   2.213828
     8  C    6.996060   7.641686   7.037487   6.618563   7.158942
     9  C    7.245227   7.616884   6.898489   6.199963   7.174590
    10  C    6.917707   7.032340   6.077663   5.231412   6.240505
    11  C    6.094707   5.969687   4.936394   3.953147   5.209254
    12  N    7.782624   7.814805   6.685471   5.821180   6.589130
    13  C    7.590278   7.384062   6.096636   5.145405   5.894830
    14  N    6.584963   6.241053   4.965805   3.902153   4.965002
    15  C    9.117422   8.903371   7.595817   7.419519   6.408361
    16  C    9.642826   9.188753   7.787210   7.436021   6.676845
    17  C    8.833979   8.243057   6.779255   6.247948   5.828402
    18  C    7.659400   7.114998   5.638452   5.032165   4.802493
    19  N    9.420405   8.630218   7.148439   6.462688   6.351939
    20  C    8.737367   7.854128   6.368750   5.504621   5.800113
    21  N    7.603159   6.848219   5.347579   4.476541   4.798523
    22  H    1.094992   2.182809   3.476823   4.555340   4.219155
    23  H    1.096189   2.201815   2.811244   3.549576   3.583364
    24  H    1.097497   2.211792   2.839056   4.037543   3.022952
    25  H    2.181510   1.095210   2.122450   2.795376   3.420444
    26  H    2.182652   1.098614   2.142282   3.372828   2.821162
    27  H    4.058767   3.069529   2.215800   1.077926   3.262786
    28  H    3.271558   2.835671   2.152764   3.188891   1.014614
    29  H    5.254756   4.665231   3.293808   3.261563   2.161171
    30  H    5.965316   6.694286   6.171194   5.909712   6.289616
    31  H    7.513192   8.285977   7.830908   7.470442   8.034491
    32  H    7.596731   8.224538   7.504331   7.099646   7.430126
    33  H    6.901149   7.270580   6.705487   6.005072   7.189811
    34  H    8.337997   8.683703   7.933858   7.161331   8.194338
    35  H    5.404928   5.239946   4.362750   3.375089   4.906338
    36  H    8.604593   8.726302   7.613827   6.802326   7.442734
    37  H    8.334048   8.050895   6.680729   5.750747   6.308582
    38  H    9.028708   8.917509   7.605928   7.336989   6.522754
    39  H    8.223664   8.032779   6.789736   6.770881   5.531891
    40  H    9.937832   9.790730   8.535331   8.441507   7.295410
    41  H    9.940920   9.408658   8.047916   7.801255   6.872420
    42  H   10.612721  10.169371   8.743331   8.296101   7.686482
    43  H    7.043417   6.696176   5.276379   4.792961   4.402438
    44  H   10.339367   9.501272   8.035580   7.369950   7.220031
    45  H    9.207718   8.198943   6.754141   5.790120   6.350876
    46  O    6.996991   6.047338   4.904450   3.528934   5.394143
    47  H    7.589295   6.499613   5.405879   4.079292   5.908755
    48  H    7.022023   6.186948   5.187529   3.816159   5.842418
    49  Mn   6.360654   5.585858   4.169243   2.984094   4.139855
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349373   0.000000
     8  C    6.842420   6.492093   0.000000
     9  C    6.708018   6.073347   1.553616   0.000000
    10  C    5.569816   4.874345   2.543883   1.502475   0.000000
    11  C    4.523955   3.646418   3.588011   2.636455   1.384177
    12  N    5.696431   5.130829   3.280812   2.558198   1.403729
    13  C    4.823909   4.231118   4.416478   3.696745   2.261879
    14  N    3.970068   3.128739   4.591447   3.763942   2.284137
    15  C    5.410704   6.113682   8.270311   8.455525   7.300915
    16  C    5.526979   6.050666   9.013773   8.946217   7.639476
    17  C    4.554304   4.839155   8.367486   8.097235   6.693771
    18  C    3.479117   3.626187   7.157427   6.853083   5.441312
    19  N    5.052412   5.094574   9.194345   8.716058   7.243871
    20  C    4.483981   4.206719   8.653191   8.010172   6.510651
    21  N    3.444954   3.120863   7.382472   6.805572   5.320287
    22  H    5.431533   5.629400   7.736219   8.023956   7.821943
    23  H    4.504048   4.516506   6.025259   6.262807   6.059921
    24  H    4.219601   4.737328   7.019653   7.445842   7.086252
    25  H    4.374875   4.131583   7.876722   7.692657   7.162980
    26  H    4.071162   4.355043   8.650945   8.668897   8.034474
    27  H    3.239784   2.189118   6.698796   6.084759   5.189173
    28  H    2.116871   3.187617   7.672436   7.857722   6.994920
    29  H    1.076761   2.166558   7.152859   7.092930   5.889400
    30  H    6.119774   5.878891   1.096167   2.201059   2.815261
    31  H    7.820084   7.464588   1.095088   2.182546   3.479536
    32  H    6.998871   6.771352   1.097368   2.210838   2.841910
    33  H    6.860607   6.119375   2.178374   1.095419   2.121547
    34  H    7.644016   6.966352   2.183750   1.098461   2.142826
    35  H    4.443728   3.456486   3.967309   3.057423   2.213952
    36  H    6.544130   6.073632   3.363783   2.845446   2.153590
    37  H    5.111482   4.650533   5.300380   4.672651   3.296371
    38  H    5.493179   6.051209   7.395869   7.596675   6.501178
    39  H    4.663260   5.541428   8.081501   8.342804   7.215785
    40  H    6.382686   7.160177   9.019950   9.310388   8.226446
    41  H    5.809707   6.450266   9.943252   9.894423   8.572916
    42  H    6.490593   6.892501   9.407943   9.288689   7.995121
    43  H    3.176922   3.462605   6.297434   6.164995   4.844626
    44  H    5.956676   6.026728  10.164034   9.671551   8.198842
    45  H    5.097280   4.631993   9.296989   8.513618   7.015374
    46  O    4.586865   3.278924   7.213266   6.117874   4.892031
    47  H    5.128111   3.874835   8.187959   7.068506   5.850275
    48  H    5.156048   3.812695   6.856581   5.657590   4.586924
    49  Mn   3.010841   1.964254   6.370403   5.601687   4.182483
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207379   0.000000
    13  C    2.213492   1.363923   0.000000
    14  N    1.410280   2.214702   1.349532   0.000000
    15  C    7.112093   6.364212   5.547047   6.049407   0.000000
    16  C    7.289888   6.659479   5.616832   6.042137   1.543589
    17  C    6.169872   5.814449   4.612227   4.847545   2.539528
    18  C    4.838091   4.707783   3.487151   3.555102   3.049758
    19  N    6.579626   6.410929   5.101470   5.189020   3.873781
    20  C    5.686759   5.850008   4.488212   4.314138   4.772389
    21  N    4.475047   4.756015   3.411167   3.125095   4.431537
    22  H    7.032261   8.760244   8.626100   7.605026  10.159393
    23  H    5.332146   7.027745   6.981112   6.004277   9.078498
    24  H    6.357072   7.812811   7.607185   6.730620   8.521404
    25  H    6.047775   8.059135   7.660492   6.429747   9.707058
    26  H    6.950834   8.737671   8.219828   7.095619   9.184995
    27  H    3.860487   5.925061   5.327089   3.997140   8.265769
    28  H    6.062049   7.301543   6.649836   5.825252   6.464408
    29  H    4.982867   5.766156   4.807785   4.211034   4.405818
    30  H    3.490814   3.653098   4.544989   4.495225   7.986821
    31  H    4.524867   4.261295   5.457257   5.618739   9.285193
    32  H    3.998565   3.088627   4.257054   4.724301   7.664851
    33  H    2.796268   3.416520   4.371805   4.128691   9.238763
    34  H    3.390884   2.802313   4.065602   4.363662   8.966449
    35  H    1.078516   3.262858   3.240820   2.189957   7.824475
    36  H    3.189372   1.014649   2.118557   3.188530   6.508274
    37  H    3.261287   2.165274   1.077475   2.166101   4.900170
    38  H    6.477402   5.489808   4.807130   5.483791   1.097157
    39  H    6.915148   6.458331   5.646711   5.941614   1.097254
    40  H    8.123197   7.251559   6.521923   7.096464   1.094395
    41  H    8.122057   7.661785   6.575638   6.869397   2.172521
    42  H    7.763968   6.882395   5.886366   6.488874   2.173121
    43  H    4.360957   4.167598   3.129665   3.254281   2.912707
    44  H    7.554240   7.317764   6.020233   6.154598   4.341080
    45  H    6.110446   6.438988   5.086650   4.789936   5.825712
    46  O    3.640547   5.181040   4.296740   3.166126   8.043746
    47  H    4.616331   6.086116   5.144589   4.082696   8.562653
    48  H    3.396158   5.075476   4.419916   3.283291   8.700203
    49  Mn   3.001960   4.140928   3.000444   1.966451   5.991038
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504933   0.000000
    18  C    2.637236   1.384979   0.000000
    19  N    2.563325   1.402809   2.207235   0.000000
    20  C    3.701890   2.261209   2.210244   1.366511   0.000000
    21  N    3.771606   2.289340   1.413246   2.219633   1.347910
    22  H   10.702394   9.907800   8.745885  10.475673   9.778251
    23  H    9.634511   8.783836   7.526367   9.395273   8.660877
    24  H    9.166044   8.505187   7.402544   9.215081   8.679698
    25  H    9.899103   8.844592   7.678119   9.110428   8.205961
    26  H    9.437978   8.558856   7.546145   8.913025   8.211377
    27  H    8.203219   6.925796   5.690752   7.007197   5.910824
    28  H    6.860892   6.203419   5.307392   6.828607   6.441499
    29  H    4.529370   3.687462   2.769533   4.336842   4.029308
    30  H    8.780688   8.131659   6.879406   8.998238   8.454482
    31  H   10.074015   9.456290   8.251743  10.286505   9.734775
    32  H    8.486240   7.984799   6.878548   8.900670   8.506024
    33  H    9.677819   8.732363   7.430317   9.266813   8.442241
    34  H    9.413133   8.593538   7.425281   9.166950   8.485028
    35  H    7.988093   6.812313   5.448755   7.151747   6.159505
    36  H    6.884256   6.207963   5.242069   6.870680   6.455376
    37  H    4.823280   3.875476   2.971668   4.349955   3.920882
    38  H    2.198221   2.826607   3.007003   4.181047   4.904217
    39  H    2.197517   2.828090   3.035569   4.161544   4.893281
    40  H    2.173724   3.475778   4.130928   4.711878   5.736363
    41  H    1.099564   2.137035   3.337077   2.840888   4.068747
    42  H    1.099617   2.138078   3.316155   2.870900   4.085087
    43  H    3.062412   2.217797   1.077406   3.262902   3.234142
    44  H    2.855130   2.155320   3.190650   1.014974   2.120365
    45  H    4.675007   3.294085   3.261654   2.161954   1.078687
    46  O    7.553979   6.076747   5.024056   5.716904   4.385461
    47  H    7.927680   6.426616   5.516198   5.868253   4.503775
    48  H    8.307029   6.854850   5.733855   6.573644   5.262572
    49  Mn   5.643353   4.230701   3.031848   4.214290   3.081500
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.666384   0.000000
    23  H    7.450971   1.772962   0.000000
    24  H    7.541228   1.767853   1.777850   0.000000
    25  H    7.234685   2.501926   2.544737   3.104316   0.000000
    26  H    7.313123   2.503656   3.099023   2.552999   1.757020
    27  H    4.942091   4.859487   3.838583   4.684792   2.822858
    28  H    5.496836   4.161322   3.827452   2.778479   3.853766
    29  H    3.077507   6.298176   5.391849   4.921554   5.412620
    30  H    7.134552   6.702203   5.014337   5.950555   6.991390
    31  H    8.466290   8.141851   6.497271   7.571700   8.466202
    32  H    7.274183   8.394922   6.700121   7.486754   8.564166
    33  H    7.233898   7.590123   5.870605   7.247806   7.210679
    34  H    7.362639   9.105366   7.348764   8.543530   8.725081
    35  H    4.959793   6.276392   4.617019   5.823621   5.183785
    36  H    5.444058   9.570872   7.830851   8.572623   9.004962
    37  H    3.036780   9.397646   7.811326   8.272823   8.387843
    38  H    4.384684  10.085240   8.860036   8.473979   9.678501
    39  H    4.395230   9.241979   8.263516   7.577532   8.891246
    40  H    5.496182  10.953192   9.930032   9.267462  10.639225
    41  H    4.328681  10.969047  10.048383   9.429619  10.149859
    42  H    4.322778  11.683931  10.543238  10.159160  10.842137
    43  H    2.185837   8.135635   6.850066   6.720136   7.324106
    44  H    3.192550  11.382139  10.355474  10.121216   9.976620
    45  H    2.169482  10.212213   9.140276   9.253952   8.431104
    46  O    3.788218   7.861755   6.643900   7.481119   5.827422
    47  H    4.177690   8.409204   7.326535   8.103975   6.214922
    48  H    4.582364   7.830992   6.549885   7.595929   5.852231
    49  Mn   2.025597   7.378405   6.064367   6.548668   5.756328
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.872667   0.000000
    28  H    2.816874   4.219131   0.000000
    29  H    4.937169   4.249857   2.556631   0.000000
    30  H    7.681858   6.077063   6.745140   6.487730   0.000000
    31  H    9.306809   7.486461   8.513118   8.172313   1.773490
    32  H    9.183677   7.293996   7.887683   7.145595   1.777883
    33  H    8.354992   5.738536   7.908179   7.394181   2.539019
    34  H    9.738003   6.993423   8.892831   7.969585   3.099220
    35  H    6.263690   3.094268   5.794652   5.110225   3.692797
    36  H    9.643511   6.932832   8.095585   6.516028   3.943104
    37  H    8.804734   6.016055   7.011781   4.884783   5.452285
    38  H    9.321899   8.117165   6.671016   4.597035   7.206460
    39  H    8.256097   7.691356   5.488603   3.640722   7.659644
    40  H   10.022339   9.314345   7.247066   5.359369   8.751276
    41  H    9.533390   8.613529   6.957602   4.774106   9.637707
    42  H   10.462332   8.996188   7.915500   5.532618   9.292324
    43  H    7.193534   5.515398   4.858019   2.499827   5.966560
    44  H    9.722241   7.898261   7.649557   5.215346   9.991858
    45  H    8.537958   6.043041   7.050886   4.794980   9.126602
    46  O    6.743368   3.035639   6.397226   5.140746   7.012355
    47  H    7.091382   3.554997   6.890546   5.652141   7.985971
    48  H    6.979533   3.123052   6.856905   5.795016   6.715834
    49  Mn   6.245823   3.162735   5.067873   3.306823   6.072106
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768721   0.000000
    33  H    2.499200   3.101538   0.000000
    34  H    2.502901   2.555642   1.756898   0.000000
    35  H    4.780183   4.592725   2.825479   3.907380   0.000000
    36  H    4.236792   2.903580   3.849302   2.781489   4.219328
    37  H    6.338306   4.979342   5.410246   4.930590   4.251333
    38  H    8.395477   6.726802   8.442470   8.043198   7.276823
    39  H    9.091257   7.566987   9.046577   8.971227   7.511226
    40  H    9.994431   8.337776  10.134814   9.786703   8.852053
    41  H   11.006013   9.450762  10.579920  10.410644   8.739444
    42  H   10.452323   8.807233  10.081510   9.639475   8.547681
    43  H    7.383909   5.990173   6.780926   6.799125   4.997768
    44  H   11.253771   9.838313  10.234658  10.080147   8.128347
    45  H   10.358414   9.226391   8.858830   8.950470   6.491848
    46  O    8.095585   7.620610   5.983942   6.664887   3.430436
    47  H    9.061443   8.592566   6.907549   7.578927   4.382441
    48  H    7.656528   7.365654   5.396024   6.162238   3.049066
    49  Mn   7.390207   6.551559   5.776559   6.263391   3.191907
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561771   0.000000
    38  H    5.536546   4.167149   0.000000
    39  H    6.720889   5.174279   1.784717   0.000000
    40  H    7.295968   5.848658   1.766827   1.767206   0.000000
    41  H    7.936961   5.820565   3.094846   2.534929   2.492012
    42  H    6.982237   4.965174   2.539302   3.094712   2.489932
    43  H    4.687664   2.814076   2.650823   2.727871   3.993706
    44  H    7.723560   5.206566   4.761781   4.730042   5.013550
    45  H    7.079269   4.583936   5.965945   5.949074   6.763073
    46  O    6.123589   4.719458   7.805328   7.845370   9.135554
    47  H    7.002682   5.451216   8.409807   8.379501   9.644175
    48  H    6.011952   5.000787   8.369456   8.503733   9.791987
    49  Mn   5.065524   3.280119   5.765051   5.760853   7.085392
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759785   0.000000
    43  H    3.834012   3.785359   0.000000
    44  H    2.878005   2.929026   4.221778   0.000000
    45  H    4.944653   4.967662   4.248483   2.553433   0.000000
    46  O    8.084969   8.051964   5.270702   6.490654   4.160144
    47  H    8.369970   8.404855   5.905773   6.533731   4.054521
    48  H    8.900921   8.780048   5.859197   7.367438   5.064858
    49  Mn   6.226517   6.235745   3.181968   5.142823   3.381032
                   46         47         48         49
    46  O    0.000000
    47  H    0.978478   0.000000
    48  H    0.978310   1.603959   0.000000
    49  Mn   2.102025   2.796572   2.763977   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.452386   -2.929007   -1.766012
      2          6           0        3.673148   -3.551121   -0.574425
      3          6           0        2.369776   -2.851607   -0.313747
      4          6           0        1.956719   -1.994425    0.691449
      5          7           0        1.276473   -2.925388   -1.190581
      6          6           0        0.264716   -2.138774   -0.729045
      7          7           0        0.645168   -1.546298    0.422056
      8          6           0        3.142723    3.939760   -1.988889
      9          6           0        2.896999    4.025209   -0.457210
     10          6           0        1.734715    3.185106   -0.009154
     11          6           0        1.672160    1.947579    0.607739
     12          7           0        0.395414    3.535273   -0.241775
     13          6           0       -0.422710    2.542410    0.211197
     14          7           0        0.325300    1.550030    0.737408
     15          6           0       -4.056769    0.038717   -3.149586
     16          6           0       -4.819775   -0.282386   -1.846751
     17          6           0       -3.919181   -0.341777   -0.642497
     18          6           0       -2.559711   -0.120565   -0.497328
     19          7           0       -4.367212   -0.663149    0.647411
     20          6           0       -3.312903   -0.633690    1.516271
     21          7           0       -2.186133   -0.306196    0.852948
     22          1           0        5.400040   -3.459347   -1.906371
     23          1           0        4.679003   -1.872206   -1.583132
     24          1           0        3.890928   -3.002955   -2.706117
     25          1           0        4.284588   -3.499916    0.332771
     26          1           0        3.494075   -4.617490   -0.768699
     27          1           0        2.501182   -1.697191    1.573002
     28          1           0        1.240714   -3.493065   -2.030763
     29          1           0       -0.696782   -2.044065   -1.204404
     30          1           0        3.347932    2.908825   -2.299765
     31          1           0        4.007317    4.554699   -2.260080
     32          1           0        2.282177    4.307492   -2.561994
     33          1           0        3.793742    3.689410    0.074800
     34          1           0        2.737342    5.072362   -0.166351
     35          1           0        2.495771    1.328973    0.927407
     36          1           0        0.084484    4.402576   -0.666767
     37          1           0       -1.499117    2.572936    0.174240
     38          1           0       -3.559590    1.015281   -3.095820
     39          1           0       -3.306240   -0.728991   -3.376077
     40          1           0       -4.756506    0.072497   -3.990376
     41          1           0       -5.342714   -1.243345   -1.956896
     42          1           0       -5.598957    0.475890   -1.682280
     43          1           0       -1.850212    0.173224   -1.253043
     44          1           0       -5.325920   -0.882435    0.898340
     45          1           0       -3.397220   -0.842347    2.571221
     46          8           0        0.622830   -0.152744    3.390028
     47          1           0        0.320516   -0.648671    4.177480
     48          1           0        1.402094    0.394015    3.615627
     49         25           0       -0.266725   -0.169468    1.485580
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2073353      0.1602609      0.1253475
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2126.4598968357 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13211 LenP2D=   52160.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001232    0.000209    0.001858 Ang=   0.26 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1099 S= 0.6662
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35180694     A.U. after   74 cycles
            NFock= 74  Conv=0.60D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1089 S= 0.6657
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1089,   after     0.7542
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13211 LenP2D=   52160.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000068157   -0.000163317    0.000068779
      3        6          -0.000078140    0.000083896   -0.000367910
      4        6          -0.000400241    0.000344538    0.001057425
      5        7           0.000244407   -0.000034548    0.000065820
      6        6           0.001438230   -0.000717404   -0.000698559
      7        7          -0.002515525    0.000132642   -0.000937670
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000066322    0.000045044   -0.000110028
     10        6           0.000102799    0.000282190    0.000018115
     11        6          -0.000241775   -0.000139926    0.000872847
     12        7          -0.000191848   -0.000111738   -0.000135673
     13        6           0.000748746    0.000290573   -0.001770030
     14        7          -0.002932021   -0.000089603    0.000440153
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000023850   -0.000020702    0.000000996
     17        6           0.000014486    0.000127675    0.000083503
     18        6           0.000753117    0.000371324   -0.000474924
     19        7          -0.000133495   -0.000098492   -0.000304975
     20        6          -0.000004881   -0.000336041   -0.001110518
     21        7          -0.001762810    0.001306518    0.003930321
     22        1           0.000016881    0.000010040    0.000027380
     23        1          -0.000010271    0.000036402    0.000008097
     24        1          -0.000016817   -0.000001771    0.000055311
     25        1          -0.000030507    0.000115066    0.000030129
     26        1          -0.000028961   -0.000062540   -0.000122237
     27        1           0.000144877    0.000408851    0.000019551
     28        1          -0.000065568    0.000061139   -0.000029430
     29        1           0.000016384    0.000406682    0.000159887
     30        1           0.000010178   -0.000026022    0.000036296
     31        1           0.000025908   -0.000029582   -0.000014768
     32        1           0.000003985   -0.000016986    0.000009041
     33        1          -0.000008881   -0.000009914   -0.000019263
     34        1          -0.000005157    0.000036357   -0.000005063
     35        1           0.000157885   -0.000400015    0.000461660
     36        1          -0.000012605   -0.000043134    0.000076394
     37        1           0.000090707   -0.000196566    0.000328085
     38        1           0.000001947    0.000005831   -0.000001417
     39        1           0.000000472    0.000032262   -0.000031892
     40        1          -0.000012822    0.000016319   -0.000013166
     41        1           0.000024695    0.000021481   -0.000012900
     42        1          -0.000010172    0.000006320    0.000020771
     43        1          -0.000181132   -0.000109862   -0.000076955
     44        1           0.000022703   -0.000019031    0.000049100
     45        1          -0.000009070   -0.000145947    0.000015035
     46        8          -0.001740741    0.000629778   -0.000175228
     47        1          -0.000571935   -0.001307443    0.001098321
     48        1           0.001625897    0.001958572   -0.000441120
     49       25           0.005495545   -0.002537146   -0.001971666
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005495545 RMS     0.000837862

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001863177 RMS     0.000392881
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 DE= -1.81D-03 DEPred=-1.30D-03 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 3.70D-01 DXNew= 5.0454D-01 1.1113D+00
 Trust test= 1.40D+00 RLast= 3.70D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00321   0.00721
     Eigenvalues ---    0.00759   0.00835   0.01003   0.01363   0.01405
     Eigenvalues ---    0.01445   0.01739   0.01825   0.01855   0.01875
     Eigenvalues ---    0.01885   0.01889   0.01907   0.01956   0.02003
     Eigenvalues ---    0.02082   0.02115   0.02133   0.02236   0.02271
     Eigenvalues ---    0.02274   0.02305   0.02384   0.02485   0.02551
     Eigenvalues ---    0.03892   0.03963   0.04052   0.04252   0.04709
     Eigenvalues ---    0.05276   0.05298   0.05316   0.05328   0.05366
     Eigenvalues ---    0.05463   0.05555   0.05559   0.05572   0.06916
     Eigenvalues ---    0.09390   0.09424   0.09426   0.11294   0.11492
     Eigenvalues ---    0.12837   0.12851   0.12904   0.13189   0.14412
     Eigenvalues ---    0.15797   0.15885   0.15985   0.15987   0.15989
     Eigenvalues ---    0.15993   0.15996   0.15997   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16010   0.17246   0.19617   0.20860   0.22144
     Eigenvalues ---    0.22715   0.22768   0.22873   0.23034   0.23186
     Eigenvalues ---    0.23510   0.23567   0.23809   0.24743   0.24906
     Eigenvalues ---    0.24950   0.27298   0.27314   0.28187   0.31745
     Eigenvalues ---    0.31865   0.31979   0.33736   0.33747   0.33873
     Eigenvalues ---    0.33874   0.33965   0.33973   0.33978   0.33992
     Eigenvalues ---    0.34073   0.34121   0.34190   0.34198   0.34249
     Eigenvalues ---    0.34273   0.34331   0.36158   0.36210   0.36339
     Eigenvalues ---    0.36340   0.36368   0.36427   0.38861   0.39356
     Eigenvalues ---    0.39866   0.42772   0.42887   0.43135   0.45036
     Eigenvalues ---    0.45116   0.45147   0.45155   0.45173   0.45319
     Eigenvalues ---    0.50250   0.50497   0.50732   0.51402   0.53304
     Eigenvalues ---    0.53404   0.53580   0.578981000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-3.63442089D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.52897   -1.52897
 Iteration  1 RMS(Cart)=  0.11843103 RMS(Int)=  0.04065619
 Iteration  2 RMS(Cart)=  0.02184117 RMS(Int)=  0.01902638
 Iteration  3 RMS(Cart)=  0.01742041 RMS(Int)=  0.00241822
 Iteration  4 RMS(Cart)=  0.00145075 RMS(Int)=  0.00199816
 Iteration  5 RMS(Cart)=  0.00000574 RMS(Int)=  0.00199815
 Iteration  6 RMS(Cart)=  0.00000003 RMS(Int)=  0.00199815
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00008   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00011   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00009   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00009   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00007   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00009   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00006   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00008   0.00000   0.00000   0.00000   5.93903
    R1        2.93615  -0.00003  -0.00067  -0.00024  -0.00059   2.93556
    R2        2.06924  -0.00002   0.00073  -0.00020   0.00073   2.06996
    R3        2.07150   0.00004  -0.00096   0.00034  -0.00109   2.07041
    R4        2.07397   0.00004   0.00033   0.00026   0.00069   2.07466
    R5        2.83840   0.00006  -0.00068   0.00014  -0.00074   2.83766
    R6        2.06965   0.00000  -0.00051   0.00006  -0.00046   2.06919
    R7        2.07608   0.00003   0.00093   0.00013   0.00106   2.07714
    R8        2.61561  -0.00022  -0.00078  -0.00105  -0.00222   2.61340
    R9        2.65208   0.00043   0.00240   0.00212   0.00460   2.65669
   R10        2.66817  -0.00044  -0.00190  -0.00259  -0.00472   2.66345
   R11        2.03698   0.00003   0.00248  -0.00017   0.00230   2.03929
   R12        2.57407   0.00010   0.00044   0.00031   0.00086   2.57493
   R13        1.91734  -0.00006  -0.00110  -0.00019  -0.00129   1.91605
   R14        2.54995  -0.00012   0.00164  -0.00089   0.00074   2.55069
   R15        2.03478   0.00012   0.00095   0.00070   0.00164   2.03643
   R16        3.71190  -0.00022   0.02197  -0.00745   0.01420   3.72610
   R17        2.93591  -0.00005  -0.00113  -0.00038  -0.00146   2.93445
   R18        2.07146   0.00003   0.00029   0.00012  -0.00025   2.07121
   R19        2.06942  -0.00004   0.00043  -0.00028   0.00076   2.07017
   R20        2.07373   0.00000   0.00007   0.00001   0.00011   2.07383
   R21        2.83927  -0.00014  -0.00026   0.00031  -0.00056   2.83871
   R22        2.07004   0.00002  -0.00009   0.00016   0.00007   2.07011
   R23        2.07579   0.00004   0.00054   0.00019   0.00073   2.07652
   R24        2.61571  -0.00003   0.00064  -0.00048  -0.00044   2.61527
   R25        2.65266   0.00003   0.00093   0.00066   0.00157   2.65423
   R26        2.66504  -0.00016  -0.00256  -0.00048  -0.00345   2.66160
   R27        2.03810  -0.00003   0.00078  -0.00032   0.00046   2.03856
   R28        2.57744   0.00012   0.00105   0.00130   0.00229   2.57973
   R29        1.91741  -0.00001  -0.00092   0.00008  -0.00084   1.91657
   R30        2.55025  -0.00022   0.00112  -0.00113  -0.00003   2.55021
   R31        2.03613   0.00010   0.00093   0.00055   0.00148   2.03761
   R32        3.71605   0.00027   0.03109   0.00167   0.03206   3.74811
   R33        2.91696   0.00010  -0.00011   0.00034   0.00055   2.91751
   R34        2.07333   0.00000  -0.00018   0.00002  -0.00051   2.07282
   R35        2.07351  -0.00003  -0.00058  -0.00012  -0.00073   2.07278
   R36        2.06811  -0.00002   0.00052  -0.00019   0.00054   2.06865
   R37        2.84391   0.00000  -0.00053   0.00077   0.00004   2.84395
   R38        2.07787  -0.00001   0.00043  -0.00012   0.00030   2.07818
   R39        2.07798  -0.00001   0.00030  -0.00009   0.00021   2.07819
   R40        2.61723  -0.00009  -0.00161   0.00084  -0.00129   2.61594
   R41        2.65092   0.00033   0.00205   0.00120   0.00341   2.65433
   R42        2.67065  -0.00053  -0.00286  -0.00191  -0.00511   2.66554
   R43        2.03600   0.00004   0.00068   0.00015   0.00083   2.03684
   R44        2.58233  -0.00004   0.00056  -0.00077   0.00008   2.58241
   R45        1.91802   0.00001  -0.00063   0.00016  -0.00047   1.91756
   R46        2.54718   0.00051   0.00119   0.00216   0.00339   2.55057
   R47        2.03842   0.00001   0.00010   0.00008   0.00018   2.03860
   R48        3.82782  -0.00070  -0.00457  -0.01021  -0.01508   3.81274
   R49        1.84906  -0.00040  -0.00405  -0.00139  -0.00544   1.84362
   R50        1.84874  -0.00008   0.02302  -0.00358   0.01944   1.86818
   R51        3.97225  -0.00013   0.01607  -0.00550   0.01057   3.98282
    A1        1.91603   0.00002   0.00173  -0.00006   0.00146   1.91749
    A2        1.94093   0.00001  -0.00124   0.00047  -0.00062   1.94032
    A3        1.95345   0.00004   0.00020   0.00062   0.00066   1.95411
    A4        1.88536  -0.00001  -0.00027  -0.00006  -0.00015   1.88520
    A5        1.87581  -0.00004  -0.00021  -0.00089  -0.00130   1.87451
    A6        1.88980  -0.00002  -0.00020  -0.00016  -0.00011   1.88969
    A7        1.96257   0.00009   0.00155  -0.00056   0.00033   1.96289
    A8        1.91404  -0.00005  -0.00015  -0.00115  -0.00136   1.91268
    A9        1.91216   0.00001  -0.00011   0.00149   0.00184   1.91401
   A10        1.89538  -0.00005  -0.00108  -0.00122  -0.00213   1.89326
   A11        1.91909  -0.00001  -0.00034   0.00155   0.00139   1.92048
   A12        1.85757   0.00001   0.00004  -0.00012  -0.00015   1.85742
   A13        2.30961  -0.00005   0.00027  -0.00041  -0.00054   2.30907
   A14        2.14490   0.00011  -0.00222   0.00026  -0.00161   2.14329
   A15        1.82742  -0.00006   0.00251  -0.00037   0.00214   1.82956
   A16        1.91261  -0.00005  -0.00148  -0.00129  -0.00278   1.90983
   A17        2.23187   0.00037   0.00442   0.00539   0.00975   2.24162
   A18        2.13852  -0.00031  -0.00246  -0.00436  -0.00688   2.13164
   A19        1.91408   0.00001  -0.00275   0.00132  -0.00151   1.91257
   A20        2.18247  -0.00005   0.00100  -0.00124  -0.00023   2.18224
   A21        2.18646   0.00004   0.00186   0.00001   0.00189   2.18835
   A22        1.91047  -0.00035   0.00023  -0.00372  -0.00368   1.90680
   A23        2.17059   0.00032   0.00210   0.00372   0.00585   2.17643
   A24        2.20154   0.00004  -0.00168  -0.00015  -0.00182   2.19972
   A25        1.86012   0.00046   0.00141   0.00444   0.00588   1.86600
   A26        2.15364   0.00085   0.01185   0.00845   0.01930   2.17294
   A27        2.26368  -0.00130  -0.01037  -0.01267  -0.02266   2.24102
   A28        1.94007   0.00003  -0.00136   0.00072  -0.00029   1.93977
   A29        1.91573  -0.00001   0.00175  -0.00036   0.00104   1.91677
   A30        1.95241   0.00001  -0.00025   0.00008  -0.00020   1.95221
   A31        1.88609  -0.00001   0.00014  -0.00006   0.00010   1.88619
   A32        1.89005  -0.00003  -0.00047  -0.00048  -0.00053   1.88951
   A33        1.87720   0.00001   0.00024   0.00007  -0.00012   1.87708
   A34        1.96665  -0.00039   0.00273  -0.00027   0.00087   1.96752
   A35        1.90972   0.00010   0.00013  -0.00147  -0.00115   1.90857
   A36        1.91396   0.00013  -0.00071   0.00158   0.00167   1.91563
   A37        1.89340   0.00011  -0.00177  -0.00101  -0.00236   1.89104
   A38        1.91945   0.00014  -0.00038   0.00125   0.00130   1.92074
   A39        1.85732  -0.00005  -0.00016  -0.00014  -0.00048   1.85684
   A40        2.30201  -0.00011  -0.00198  -0.00251  -0.00513   2.29688
   A41        2.15217   0.00013   0.00035   0.00334   0.00402   2.15620
   A42        1.82736  -0.00003   0.00243  -0.00155   0.00111   1.82847
   A43        1.91364  -0.00015  -0.00094  -0.00024  -0.00142   1.91222
   A44        2.22735   0.00031   0.00531   0.00321   0.00808   2.23542
   A45        2.14168  -0.00017  -0.00513  -0.00284  -0.00836   2.13332
   A46        1.91312   0.00011  -0.00334   0.00271  -0.00083   1.91229
   A47        2.18342  -0.00006   0.00182  -0.00145   0.00046   2.18388
   A48        2.18649  -0.00005   0.00162  -0.00126   0.00045   2.18695
   A49        1.90956  -0.00030   0.00147  -0.00373  -0.00253   1.90703
   A50        2.17393   0.00018   0.00060   0.00220   0.00285   2.17678
   A51        2.19930   0.00012  -0.00160   0.00158   0.00001   2.19931
   A52        1.86106   0.00037   0.00038   0.00308   0.00369   1.86475
   A53        2.17608   0.00061   0.00562   0.00196   0.00630   2.18238
   A54        2.24527  -0.00098  -0.00473  -0.00490  -0.00926   2.23601
   A55        1.94743  -0.00001  -0.00041  -0.00027  -0.00059   1.94684
   A56        1.94635  -0.00001  -0.00035  -0.00014  -0.00058   1.94577
   A57        1.91645   0.00002   0.00074   0.00027   0.00079   1.91724
   A58        1.89961   0.00000  -0.00093  -0.00013  -0.00081   1.89880
   A59        1.87540  -0.00001   0.00018  -0.00021   0.00006   1.87546
   A60        1.87586   0.00002   0.00083   0.00050   0.00121   1.87707
   A61        1.96904  -0.00018  -0.00288   0.00123  -0.00231   1.96673
   A62        1.90958   0.00010   0.00068  -0.00008   0.00096   1.91054
   A63        1.91034  -0.00001   0.00066  -0.00057   0.00016   1.91050
   A64        1.90739   0.00005   0.00068  -0.00022   0.00063   1.90802
   A65        1.90876   0.00007   0.00078   0.00005   0.00101   1.90977
   A66        1.85526  -0.00003   0.00028  -0.00052  -0.00032   1.85494
   A67        2.29826  -0.00029  -0.00178   0.00074  -0.00184   2.29642
   A68        2.15762   0.00027   0.00119  -0.00079   0.00119   2.15880
   A69        1.82731   0.00002   0.00059   0.00005   0.00064   1.82795
   A70        1.91627   0.00004   0.00011  -0.00077  -0.00045   1.91581
   A71        2.23500   0.00017   0.00266   0.00299   0.00553   2.24053
   A72        2.13165  -0.00021  -0.00284  -0.00212  -0.00506   2.12659
   A73        1.91060  -0.00001  -0.00100   0.00064  -0.00045   1.91015
   A74        2.18769  -0.00004  -0.00002  -0.00101  -0.00099   2.18669
   A75        2.18490   0.00006   0.00103   0.00037   0.00144   2.18635
   A76        1.91484  -0.00027  -0.00110  -0.00165  -0.00296   1.91187
   A77        2.16199   0.00012   0.00178   0.00038   0.00226   2.16425
   A78        2.20635   0.00015  -0.00068   0.00129   0.00071   2.20706
   A79        1.85576   0.00022   0.00140   0.00174   0.00323   1.85899
   A80        2.14126   0.00165   0.01996   0.01936   0.03802   2.17927
   A81        2.28474  -0.00186  -0.02091  -0.02069  -0.04051   2.24423
   A82        1.92174   0.00057   0.01913   0.00655   0.00638   1.92812
   A83        2.20725  -0.00066  -0.01900  -0.00732  -0.04469   2.16256
   A84        2.15371   0.00008   0.01146  -0.00003  -0.00696   2.14676
   A85        1.84123  -0.00034  -0.00869  -0.01901  -0.02982   1.81141
   A86        1.79619  -0.00018   0.00225   0.00454   0.00717   1.80336
   A87        1.87513  -0.00038   0.00035  -0.00407  -0.00544   1.86970
   A88        1.79823   0.00022   0.00890   0.00948   0.01825   1.81648
   A89        1.78272  -0.00111  -0.01897  -0.02860  -0.04676   1.73596
   A90        2.32472   0.00146   0.01136   0.02667   0.03810   2.36282
    D1        3.12479  -0.00003  -0.00026  -0.00297  -0.00312   3.12167
    D2        1.01406   0.00001   0.00019  -0.00024   0.00031   1.01436
    D3       -1.01875   0.00003   0.00029  -0.00029   0.00021  -1.01854
    D4        1.03934  -0.00003  -0.00026  -0.00315  -0.00349   1.03586
    D5       -1.07139   0.00001   0.00020  -0.00043  -0.00006  -1.07145
    D6       -3.10420   0.00002   0.00030  -0.00048  -0.00015  -3.10435
    D7       -1.07691  -0.00004   0.00074  -0.00372  -0.00337  -1.08028
    D8        3.09554   0.00000   0.00119  -0.00099   0.00006   3.09560
    D9        1.06273   0.00002   0.00130  -0.00105  -0.00003   1.06270
   D10       -1.87021  -0.00003  -0.02592  -0.01381  -0.03924  -1.90946
   D11        1.20889  -0.00006  -0.01288  -0.02703  -0.03956   1.16933
   D12        0.25119  -0.00007  -0.02586  -0.01647  -0.04222   0.20897
   D13       -2.95288  -0.00010  -0.01282  -0.02969  -0.04254  -2.99542
   D14        2.27724  -0.00009  -0.02661  -0.01645  -0.04284   2.23440
   D15       -0.92684  -0.00013  -0.01357  -0.02967  -0.04316  -0.97000
   D16        3.07657   0.00017  -0.00468   0.01563   0.01039   3.08696
   D17       -0.08544   0.00007   0.01548   0.00089   0.01628  -0.06915
   D18       -0.01079   0.00019  -0.01587   0.02709   0.01076  -0.00003
   D19        3.11039   0.00009   0.00430   0.01235   0.01665   3.12704
   D20       -3.08664  -0.00005  -0.00395   0.00032  -0.00323  -3.08988
   D21        0.07383  -0.00008  -0.00974  -0.00490  -0.01451   0.05932
   D22        0.00721  -0.00007   0.00598  -0.00979  -0.00353   0.00368
   D23       -3.11551  -0.00010   0.00020  -0.01501  -0.01481  -3.13031
   D24        0.01059  -0.00024   0.02015  -0.03479  -0.01420  -0.00361
   D25       -3.02601  -0.00022  -0.00330  -0.03594  -0.03915  -3.06516
   D26       -3.11189  -0.00016   0.00112  -0.02112  -0.01988  -3.13177
   D27        0.13470  -0.00013  -0.02234  -0.02227  -0.04483   0.08987
   D28       -0.00081  -0.00008   0.00656  -0.01188  -0.00531  -0.00612
   D29       -3.10763  -0.00007  -0.01015  -0.00739  -0.01803  -3.12566
   D30        3.12185  -0.00005   0.01234  -0.00666   0.00599   3.12784
   D31        0.01503  -0.00004  -0.00437  -0.00218  -0.00674   0.00829
   D32       -0.00587   0.00020  -0.01609   0.02814   0.01178   0.00591
   D33        3.02175   0.00036   0.01156   0.03123   0.04157   3.06332
   D34        3.10018   0.00019   0.00111   0.02365   0.02491   3.12509
   D35       -0.15538   0.00035   0.02876   0.02674   0.05470  -0.10068
   D36        1.47547  -0.00122  -0.04010  -0.07792  -0.11785   1.35762
   D37       -2.92843  -0.00116  -0.03244  -0.07220  -0.10537  -3.03380
   D38       -0.41669   0.00032  -0.01522  -0.03620  -0.05200  -0.46869
   D39       -1.53520  -0.00134  -0.07080  -0.08091  -0.15100  -1.68620
   D40        0.34408  -0.00128  -0.06314  -0.07520  -0.13853   0.20555
   D41        2.85582   0.00019  -0.04592  -0.03919  -0.08516   2.77067
   D42       -1.03991   0.00003   0.00208   0.00348   0.00546  -1.03445
   D43        1.06801  -0.00003   0.00172   0.00100   0.00224   1.07025
   D44        3.09906   0.00003   0.00119   0.00090   0.00196   3.10102
   D45       -3.12552   0.00002   0.00164   0.00332   0.00484  -3.12068
   D46       -1.01760  -0.00004   0.00128   0.00085   0.00162  -1.01598
   D47        1.01345   0.00003   0.00075   0.00075   0.00134   1.01479
   D48        1.07532   0.00002   0.00035   0.00343   0.00443   1.07975
   D49       -3.09995  -0.00004  -0.00002   0.00095   0.00121  -3.09874
   D50       -1.06890   0.00002  -0.00055   0.00085   0.00093  -1.06797
   D51        1.77588  -0.00010   0.00689  -0.02269  -0.01645   1.75942
   D52       -1.29427   0.00003  -0.00933  -0.00693  -0.01657  -1.31084
   D53       -0.34135  -0.00004   0.00619  -0.01997  -0.01393  -0.35528
   D54        2.87168   0.00009  -0.01003  -0.00421  -0.01404   2.85764
   D55       -2.36616  -0.00012   0.00760  -0.01992  -0.01273  -2.37889
   D56        0.84687   0.00002  -0.00862  -0.00417  -0.01284   0.83403
   D57       -3.07199   0.00004   0.00379  -0.01781  -0.01317  -3.08515
   D58        0.03527  -0.00017  -0.03631  -0.01363  -0.05005  -0.01478
   D59        0.00789  -0.00007   0.01776  -0.03125  -0.01292  -0.00503
   D60        3.11515  -0.00028  -0.02234  -0.02707  -0.04981   3.06534
   D61        3.08031  -0.00009   0.00386   0.00598   0.00918   3.08949
   D62       -0.07921   0.00001   0.00959   0.00632   0.01565  -0.06357
   D63       -0.00633   0.00002  -0.00845   0.01819   0.00936   0.00304
   D64        3.11734   0.00012  -0.00272   0.01853   0.01583   3.13317
   D65       -0.00669   0.00010  -0.02082   0.03330   0.01195   0.00526
   D66        3.09579   0.00006   0.00537   0.03672   0.04143   3.13722
   D67       -3.11596   0.00028   0.01688   0.02923   0.04590  -3.07006
   D68       -0.01348   0.00025   0.04307   0.03265   0.07537   0.06190
   D69        0.00238   0.00005  -0.00436   0.00210  -0.00222   0.00016
   D70        3.11505   0.00016   0.01026   0.00393   0.01466   3.12971
   D71       -3.12125  -0.00006  -0.01011   0.00176  -0.00869  -3.12995
   D72       -0.00858   0.00005   0.00451   0.00358   0.00818  -0.00040
   D73        0.00257  -0.00009   0.01515  -0.02128  -0.00583  -0.00326
   D74       -3.09784  -0.00010  -0.01289  -0.02510  -0.03699  -3.13483
   D75       -3.10958  -0.00020   0.00020  -0.02315  -0.02304  -3.13262
   D76        0.07319  -0.00021  -0.02784  -0.02697  -0.05419   0.01900
   D77       -0.97062   0.00122   0.03978   0.07638   0.11616  -0.85446
   D78       -2.84843   0.00145   0.03692   0.07427   0.11199  -2.73643
   D79        0.98752   0.00025   0.02959   0.05429   0.08457   1.07208
   D80        2.12299   0.00122   0.07220   0.08081   0.15243   2.27542
   D81        0.24518   0.00145   0.06935   0.07870   0.14826   0.39344
   D82       -2.20206   0.00025   0.06201   0.05872   0.12083  -2.08123
   D83       -1.06152   0.00002  -0.00020  -0.00372  -0.00395  -1.06547
   D84        3.09444   0.00000   0.00040  -0.00422  -0.00387   3.09057
   D85        1.06801  -0.00002  -0.00069  -0.00323  -0.00412   1.06389
   D86        1.06695   0.00000  -0.00194  -0.00418  -0.00583   1.06112
   D87       -1.06028  -0.00002  -0.00134  -0.00468  -0.00575  -1.06603
   D88       -3.08671  -0.00004  -0.00243  -0.00369  -0.00600  -3.09271
   D89       -3.13893   0.00002  -0.00065  -0.00347  -0.00417   3.14008
   D90        1.01703   0.00000  -0.00005  -0.00396  -0.00409   1.01293
   D91       -1.00941  -0.00001  -0.00114  -0.00297  -0.00434  -1.01375
   D92        0.04104  -0.00007   0.00418   0.00051   0.00452   0.04556
   D93       -3.10068  -0.00007   0.00487   0.00676   0.01132  -3.08936
   D94        2.16950  -0.00003   0.00358   0.00109   0.00463   2.17413
   D95       -0.97222  -0.00002   0.00427   0.00733   0.01143  -0.96079
   D96       -2.08937   0.00001   0.00473   0.00037   0.00517  -2.08420
   D97        1.05210   0.00001   0.00543   0.00661   0.01197   1.06406
   D98       -3.13949  -0.00011   0.00182   0.00071   0.00234  -3.13715
   D99        0.02716  -0.00005   0.00488  -0.00357   0.00142   0.02858
   D100       0.00221  -0.00011   0.00123  -0.00466  -0.00351  -0.00130
   D101      -3.11432  -0.00005   0.00428  -0.00894  -0.00443  -3.11875
   D102       3.14046   0.00011  -0.00305   0.00096  -0.00192   3.13854
   D103      -0.00264   0.00003  -0.00015  -0.00033  -0.00037  -0.00300
   D104      -0.00122   0.00011  -0.00252   0.00578   0.00334   0.00211
   D105       3.13886   0.00003   0.00039   0.00449   0.00489  -3.13943
   D106      -0.00241   0.00007   0.00049   0.00190   0.00244   0.00003
   D107       3.08757   0.00014   0.00746   0.00862   0.01697   3.10454
   D108       3.11588   0.00002  -0.00227   0.00597   0.00347   3.11935
   D109      -0.07733   0.00009   0.00470   0.01269   0.01799  -0.05934
   D110      -0.00025  -0.00007   0.00296  -0.00486  -0.00194  -0.00219
   D111       3.13833  -0.00005   0.00286   0.00127   0.00420  -3.14066
   D112      -3.14034   0.00001   0.00007  -0.00357  -0.00349   3.13935
   D113      -0.00176   0.00002  -0.00003   0.00256   0.00265   0.00089
   D114       0.00160   0.00000  -0.00209   0.00182  -0.00028   0.00132
   D115      -3.08251  -0.00022  -0.01182  -0.00742  -0.01883  -3.10134
   D116      -3.13689  -0.00002  -0.00200  -0.00450  -0.00661   3.13968
   D117       0.06219  -0.00024  -0.01172  -0.01374  -0.02517   0.03702
   D118      -1.02875  -0.00014  -0.02115  -0.02338  -0.04371  -1.07246
   D119       0.88301  -0.00050  -0.02689  -0.03929  -0.06752   0.81548
   D120       2.99302  -0.00078  -0.03689  -0.05131  -0.08843   2.90459
   D121       2.04728   0.00005  -0.01094  -0.01363  -0.02365   2.02363
   D122      -2.32415  -0.00031  -0.01668  -0.02953  -0.04746  -2.37161
   D123      -0.21413  -0.00059  -0.02668  -0.04156  -0.06837  -0.28250
   D124      -1.63053   0.00022  -0.00078   0.22871   0.22880  -1.40173
   D125       2.72001   0.00119   0.01672   0.26307   0.28161   3.00161
   D126       0.60424   0.00100   0.01638   0.26117   0.27979   0.88403
   D127       1.54802   0.00074   0.28646   0.25898   0.54303   2.09105
   D128      -0.38463   0.00172   0.30397   0.29333   0.59583   0.21120
   D129      -2.50039   0.00152   0.30362   0.29144   0.59401  -1.90638
         Item               Value     Threshold  Converged?
 Maximum Force            0.001858     0.000450     NO 
 RMS     Force            0.000399     0.000300     NO 
 Maximum Displacement     0.763042     0.001800     NO 
 RMS     Displacement     0.130593     0.001200     NO 
 Predicted change in Energy=-2.455840D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.813862   -3.422434    0.432027
      3          6           0       -2.484145   -2.776436    0.168556
      4          6           0       -2.066675   -1.858050   -0.777404
      5          7           0       -1.358618   -2.990602    0.983269
      6          6           0       -0.321438   -2.226521    0.539302
      7          7           0       -0.718169   -1.522550   -0.541853
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.943267    3.991453    0.426663
     10          6           0       -1.771240    3.173022   -0.034926
     11          6           0       -1.696241    1.909346   -0.594208
     12          7           0       -0.434704    3.577864    0.115274
     13          6           0        0.394915    2.594306   -0.340727
     14          7           0       -0.345874    1.557665   -0.785467
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.802542   -0.347465    1.847265
     17          6           0        3.899946   -0.404246    0.644359
     18          6           0        2.548121   -0.145063    0.497175
     19          7           0        4.334879   -0.772727   -0.639382
     20          6           0        3.280048   -0.728882   -1.507064
     21          7           0        2.166719   -0.348799   -0.845453
     22          1           0       -5.448715   -3.389847    1.879634
     23          1           0       -4.636169   -1.824369    1.702031
     24          1           0       -3.866364   -3.134245    2.624809
     25          1           0       -4.473319   -3.218255   -0.417903
     26          1           0       -3.698911   -4.514491    0.480839
     27          1           0       -2.628121   -1.437139   -1.597262
     28          1           0       -1.325073   -3.623078    1.775042
     29          1           0        0.662536   -2.212963    0.978505
     30          1           0       -3.285710    2.929110    2.322569
     31          1           0       -4.008320    4.547363    2.249243
     32          1           0       -2.265047    4.374087    2.494980
     33          1           0       -3.846194    3.605020   -0.058531
     34          1           0       -2.831903    5.031789    0.090864
     35          1           0       -2.504193    1.227078   -0.807381
     36          1           0       -0.134029    4.469126    0.494560
     37          1           0        1.471474    2.654132   -0.349702
     38          1           0        3.577902    1.006099    3.071461
     39          1           0        3.271778   -0.724230    3.377598
     40          1           0        4.743640    0.043356    3.985819
     41          1           0        5.300619   -1.319621    1.974651
     42          1           0        5.601386    0.387426    1.670669
     43          1           0        1.845153    0.186243    1.244053
     44          1           0        5.284928   -1.031432   -0.884640
     45          1           0        3.351563   -0.969259   -2.556288
     46          8           0       -0.592385   -0.029870   -3.463067
     47          1           0       -0.411863   -0.656705   -4.188521
     48          1           0       -0.992664    0.802092   -3.816533
     49         25           0        0.286301   -0.159063   -1.551712
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553432   0.000000
     3  C    2.539839   1.501625   0.000000
     4  C    3.638578   2.638690   1.382951   0.000000
     5  N    3.208250   2.553149   1.405857   2.209975   0.000000
     6  C    4.377137   3.693067   2.262115   2.217057   1.362597
     7  N    4.608688   3.760494   2.279382   1.409437   2.211639
     8  C    6.996060   7.565948   6.997224   6.515710   7.235035
     9  C    7.187928   7.464831   6.788353   6.036131   7.181227
    10  C    6.887215   6.920288   5.995472   5.094137   6.260769
    11  C    6.030953   5.827981   4.812396   3.789993   5.158673
    12  N    7.811829   7.779667   6.676839   5.745378   6.689677
    13  C    7.636544   7.383232   6.115000   5.106230   6.001586
    14  N    6.585319   6.189558   4.926134   3.824700   4.984055
    15  C    9.117422   8.997227   7.699859   7.499674   6.550951
    16  C    9.625109   9.257469   7.862173   7.507123   6.759627
    17  C    8.809672   8.285975   6.827173   6.303612   5.869974
    18  C    7.648726   7.156831   5.688217   5.084803   4.857570
    19  N    9.372115   8.635441   7.153090   6.494372   6.322015
    20  C    8.685255   7.831913   6.342405   5.513155   5.730128
    21  N    7.572750   6.844453   5.343423   4.494896   4.769837
    22  H    1.095376   2.183889   3.477461   4.565571   4.206157
    23  H    1.095614   2.200662   2.808769   3.570859   3.552331
    24  H    1.097862   2.212262   2.841080   4.054948   3.000679
    25  H    2.180053   1.094967   2.120366   2.787712   3.422933
    26  H    2.184151   1.099174   2.143364   3.362149   2.837542
    27  H    4.087817   3.076588   2.220936   1.079145   3.268643
    28  H    3.230648   2.835139   2.154309   3.190655   1.013931
    29  H    5.240134   4.669004   3.297745   3.264625   2.165597
    30  H    5.984974   6.647948   6.151060   5.832048   6.367920
    31  H    7.486762   8.176659   7.764689   7.345739   8.089779
    32  H    7.646954   8.212208   7.522648   7.041831   7.572683
    33  H    6.785438   7.044630   6.529145   5.790388   7.125700
    34  H    8.273529   8.517895   7.816351   6.986368   8.205224
    35  H    5.240985   4.986916   4.120799   3.116141   4.723091
    36  H    8.649330   8.707572   7.624139   6.736926   7.575354
    37  H    8.406020   8.091387   6.738441   5.749889   6.453624
    38  H    9.052206   9.012031   7.712513   7.407994   6.686060
    39  H    8.213721   8.134063   6.902184   6.859203   5.684173
    40  H    9.936784   9.893027   8.646595   8.525493   7.446997
    41  H    9.906776   9.480257   8.123229   7.882940   6.936891
    42  H   10.601879  10.232114   8.811480   8.356697   7.766933
    43  H    7.054390   6.760650   5.355089   4.854670   4.519347
    44  H   10.279537   9.499393   8.031983   7.398707   7.173851
    45  H    9.136348   8.141954   6.689256   5.771627   6.228972
    46  O    7.101256   6.087624   4.930626   3.567711   5.396569
    47  H    7.531467   6.369641   5.269889   3.977104   5.752463
    48  H    7.534114   6.622390   5.559795   4.179254   6.128340
    49  Mn   6.407861   5.603227   4.181547   3.003765   4.141195
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349766   0.000000
     8  C    6.938313   6.489885   0.000000
     9  C    6.749065   6.024394   1.552846   0.000000
    10  C    5.620207   4.838836   2.543727   1.502179   0.000000
    11  C    4.503368   3.568932   3.578402   2.632950   1.383943
    12  N    5.820955   5.150378   3.293064   2.561427   1.404559
    13  C    4.952574   4.269416   4.428576   3.699238   2.262886
    14  N    4.009448   3.112182   4.591581   3.760191   2.281306
    15  C    5.557236   6.216221   8.270311   8.486720   7.341615
    16  C    5.612199   6.129189   9.025842   8.991211   7.690974
    17  C    4.599109   4.897417   8.377766   8.136285   6.739483
    18  C    3.545224   3.694009   7.157064   6.875396   5.472631
    19  N    5.018376   5.109309   9.213350   8.763862   7.295135
    20  C    4.404684   4.188948   8.666718   8.046770   6.550385
    21  N    3.410910   3.129287   7.382414   6.824076   5.344875
    22  H    5.425752   5.632802   7.701837   7.929186   7.762770
    23  H    4.486711   4.525134   5.977541   6.190014   6.016540
    24  H    4.211864   4.747256   7.157014   7.513955   7.158585
    25  H    4.374688   4.122127   7.677291   7.418507   6.949556
    26  H    4.079896   4.345392   8.617250   8.539615   7.942278
    27  H    3.241731   2.183827   6.483182   5.802172   4.942542
    28  H    2.117713   3.185679   7.792249   7.900491   7.047128
    29  H    1.077630   2.166680   7.308123   7.197300   5.996594
    30  H    6.208663   5.883406   1.096037   2.200069   2.812632
    31  H    7.899526   7.447091   1.095489   2.182928   3.480053
    32  H    7.153344   6.810692   1.097424   2.210051   2.843735
    33  H    6.840189   6.025788   2.176873   1.095455   2.119579
    34  H    7.693283   6.915748   2.184588   1.098845   2.143793
    35  H    4.301782   3.289505   3.941176   3.058990   2.218243
    36  H    6.698419   6.108646   3.379034   2.850368   2.154229
    37  H    5.275002   4.719760   5.314674   4.677725   3.299019
    38  H    5.662731   6.156812   7.411049   7.644144   6.554275
    39  H    4.819128   5.649698   8.054612   8.341011   7.229517
    40  H    6.533440   7.265207   9.021270   9.345780   8.270723
    41  H    5.872837   6.526851   9.945460   9.928012   8.615882
    42  H    6.572104   6.962761   9.437713   9.356690   8.063759
    43  H    3.318466   3.560906   6.283915   6.170633   4.861577
    44  H    5.906537   6.032899  10.189528   9.728930   8.257660
    45  H    4.965312   4.574582   9.313208   8.551699   7.053996
    46  O    4.573582   3.282896   7.198169   6.068582   4.837392
    47  H    4.982450   3.760545   8.158225   7.022344   5.810944
    48  H    5.347555   4.025275   6.925887   5.655227   4.530788
    49  Mn   3.002677   1.971769   6.402092   5.618796   4.199632
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208799   0.000000
    13  C    2.215029   1.365134   0.000000
    14  N    1.408457   2.213692   1.349513   0.000000
    15  C    7.107683   6.474856   5.666459   6.090426   0.000000
    16  C    7.299874   6.770284   5.733106   6.088266   1.543878
    17  C    6.180944   5.909850   4.716668   4.890858   2.537835
    18  C    4.840074   4.785737   3.583646   3.594392   3.044441
    19  N    6.600755   6.499698   5.191284   5.230824   3.874466
    20  C    5.705874   5.914340   4.552792   4.346988   4.771102
    21  N    4.481606   4.807190   3.472161   3.154572   4.423885
    22  H    6.948554   8.763690   8.653790   7.590759  10.165922
    23  H    5.277928   7.025257   7.000668   6.002702   8.991229
    24  H    6.364692   7.945216   7.731053   6.785119   8.532235
    25  H    5.833999   7.923505   7.582317   6.323000   9.783604
    26  H    6.814110   8.733550   8.244354   7.051061   9.359376
    27  H    3.615727   5.735339   5.193282   3.851819   8.314039
    28  H    6.029828   7.443195   6.789013   5.861325   6.630587
    29  H    5.003067   5.956743   4.992177   4.283238   4.593675
    30  H    3.474755   3.663505   4.555463   4.492593   7.931398
    31  H    4.515536   4.273697   5.469081   5.617942   9.284163
    32  H    3.992690   3.105983   4.276009   4.730412   7.696403
    33  H    2.790082   3.416023   4.369002   4.119750   9.241722
    34  H    3.392448   2.803758   4.066934   4.360945   9.042662
    35  H    1.078758   3.265007   3.239121   2.183600   7.744164
    36  H    3.190360   1.014204   2.119536   3.187468   6.656533
    37  H    3.263267   2.168640   1.078258   2.166769   5.077548
    38  H    6.486106   5.608389   4.929182   5.529570   1.096887
    39  H    6.884197   6.548952   5.754560   5.968715   1.096870
    40  H    8.119768   7.368114   6.643625   7.138729   1.094681
    41  H    8.122888   7.767662   6.689225   6.912301   2.173600
    42  H    7.791101   7.002323   6.001948   6.540028   2.173572
    43  H    4.346234   4.239691   3.226993   3.286389   2.911533
    44  H    7.580847   7.413476   6.111796   6.198321   4.342119
    45  H    6.133225   6.492256   5.133174   4.815827   5.825251
    46  O    3.634475   5.083811   4.196435   3.122591   8.071725
    47  H    4.599275   6.037777   5.101518   4.060611   8.606549
    48  H    3.479139   4.845135   4.149534   3.190076   8.627619
    49  Mn   3.020861   4.154915   3.009871   1.983414   6.016927
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504954   0.000000
    18  C    2.635550   1.384295   0.000000
    19  N    2.565730   1.404612   2.208671   0.000000
    20  C    3.703376   2.262363   2.212134   1.366552   0.000000
    21  N    3.768062   2.286196   1.410540   2.218806   1.349702
    22  H   10.693240   9.891268   8.740091  10.436161   9.733538
    23  H    9.554664   8.717837   7.475679   9.331017   8.611903
    24  H    9.138962   8.467032   7.389699   9.137400   8.598218
    25  H    9.970658   8.897113   7.718970   9.144070   8.215714
    26  H    9.565872   8.640803   7.623488   8.932943   8.184648
    27  H    8.262379   6.979068   5.731458   7.059911   5.951154
    28  H    6.948562   6.240204   5.360146   6.781519   6.352616
    29  H    4.623253   3.723430   2.839599   4.263559   3.902809
    30  H    8.739661   8.096994   6.842236   8.974973   8.435412
    31  H   10.087230   9.467564   8.250789  10.308079   9.750329
    32  H    8.524284   8.016509   6.897864   8.937167   8.532569
    33  H    9.698187   8.750483   7.433652   9.296882   8.465476
    34  H    9.502951   8.670331   7.477268   9.251402   8.549541
    35  H    7.931879   6.766223   5.395416   7.127436   6.145956
    36  H    7.028449   6.328124   5.337103   6.980973   6.533123
    37  H    4.993222   4.029803   3.116386   4.475083   4.006895
    38  H    2.197848   2.825529   3.002095   4.184208   4.905280
    39  H    2.197067   2.822690   3.025880   4.155558   4.884671
    40  H    2.174770   3.475273   4.126311   4.714399   5.736743
    41  H    1.099725   2.137632   3.337479   2.839879   4.068663
    42  H    1.099729   2.138914   3.314070   2.878599   4.090567
    43  H    3.065103   2.220470   1.077848   3.265837   3.234969
    44  H    2.857239   2.156241   3.191422   1.014728   2.120965
    45  H    4.677954   3.296075   3.263197   2.163346   1.078780
    46  O    7.576657   6.098536   5.055646   5.727387   4.394349
    47  H    7.982253   6.481679   5.565881   5.928019   4.563510
    48  H    8.184406   6.729966   5.660595   6.399770   5.092504
    49  Mn   5.655525   4.235714   3.051878   4.195225   3.047820
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.641116   0.000000
    23  H    7.412574   1.772708   0.000000
    24  H    7.496633   1.767612   1.777609   0.000000
    25  H    7.246149   2.501902   2.542353   3.103795   0.000000
    26  H    7.315575   2.506644   3.099438   2.555333   1.757177
    27  H    4.973951   4.884426   3.881693   4.715856   2.822768
    28  H    5.457151   4.131556   3.768825   2.723824   3.858023
    29  H    3.010730   6.288440   5.361975   4.906120   5.416417
    30  H    7.107041   6.693579   4.980399   6.098588   6.834523
    31  H    8.466442   8.075311   6.425932   7.692093   8.224033
    32  H    7.287297   8.413861   6.683700   7.678289   8.426448
    33  H    7.239271   7.433217   5.762110   7.253855   6.861452
    34  H    7.403623   8.998408   7.270360   8.612496   8.427118
    35  H    4.929731   6.099693   4.489299   5.714593   4.877514
    36  H    5.504677   9.587897   7.831688   8.733815   8.874563
    37  H    3.121975   9.454557   7.846649   8.416979   8.356444
    38  H    4.378288  10.110619   8.795332   8.529891   9.738737
    39  H    4.381353   9.241017   8.158030   7.571521   8.978447
    40  H    5.489581  10.959333   9.832848   9.278020  10.723022
    41  H    4.326293  10.947284   9.953334   9.367451  10.240068
    42  H    4.320860  11.679733  10.473803  10.146468  10.902419
    43  H    2.180759   8.148183   6.801458   6.749336   7.367211
    44  H    3.192296  11.332008  10.283374  10.024180  10.011165
    45  H    2.171586  10.147982   9.092214   9.144911   8.417806
    46  O    3.816579   7.963532   6.800784   7.577487   5.873711
    47  H    4.233201   8.346403   7.342126   8.030769   6.105287
    48  H    4.487044   8.359130   7.115334   8.077363   6.311010
    49  Mn   2.017615   7.423106   6.131134   6.598459   5.770456
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.864607   0.000000
    28  H    2.846873   4.224772   0.000000
    29  H    4.956503   4.250283   2.563881   0.000000
    30  H    7.679186   5.904374   6.861126   6.620882   0.000000
    31  H    9.237975   7.246710   8.612827   8.314667   1.773776
    32  H    9.226026   7.116784   8.084338   7.366117   1.777480
    33  H    8.138739   5.410616   7.871686   7.433237   2.537841
    34  H    9.593500   6.688671   8.945039   8.092308   3.099630
    35  H    6.004371   2.781604   5.619897   5.005142   3.647502
    36  H    9.665089   6.743900   8.279009   6.746780   3.955549
    37  H    8.877603   5.924659   7.192954   5.109514   5.463283
    38  H    9.494222   8.141322   6.866524   4.821016   7.167146
    39  H    8.446762   7.750244   5.665910   3.844492   7.580279
    40  H   10.214476   9.365123   7.426948   5.548903   8.692781
    41  H    9.665930   8.696970   7.017518   4.827233   9.586335
    42  H   10.580170   9.040641   8.004428   5.624353   9.266370
    43  H    7.308627   5.542438   4.984296   2.687990   5.917117
    44  H    9.731679   7.955424   7.581731   5.121897   9.971355
    45  H    8.455885   6.074147   6.904643   4.612204   9.113393
    46  O    6.731770   3.099332   6.394198   5.105711   7.034427
    47  H    6.891307   3.497929   6.722902   5.502220   7.969402
    48  H    7.352363   3.551625   7.138511   5.901071   6.889909
    49  Mn   6.243631   3.182674   5.065887   3.280557   6.107875
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769014   0.000000
    33  H    2.498022   3.100308   0.000000
    34  H    2.505439   2.556105   1.756921   0.000000
    35  H    4.757062   4.567981   2.831316   3.923017   0.000000
    36  H    4.253842   2.924373   3.851332   2.785335   4.221801
    37  H    6.353502   5.001206   5.409858   4.936234   4.248751
    38  H    8.412334   6.768732   8.465722   8.134848   7.217072
    39  H    9.058847   7.578146   9.011932   9.010511   7.394829
    40  H    9.994928   8.372546  10.140388   9.871372   8.769666
    41  H   11.006963   9.483057  10.585372  10.489375   8.668360
    42  H   10.487434   8.857411  10.129156   9.756345   8.517403
    43  H    7.368373   5.999717   6.765810   6.832570   4.920216
    44  H   11.283113   9.881477  10.274070  10.178271   8.110317
    45  H   10.377578   9.252728   8.886536   9.014169   6.494032
    46  O    8.077757   7.595457   5.948997   6.577709   3.505367
    47  H    9.025610   8.568101   6.856658   7.518557   4.399840
    48  H    7.740470   7.362969   5.488316   6.044906   3.394161
    49  Mn   7.418995   6.590490   5.785795   6.274249   3.203478
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566052   0.000000
    38  H    5.693102   4.342512   0.000000
    39  H    6.847071   5.342957   1.783668   0.000000
    40  H    7.454393   6.026605   1.766881   1.767908   0.000000
    41  H    8.076859   5.987961   3.095112   2.537507   2.492535
    42  H    7.137120   5.126015   2.537609   3.094585   2.492796
    43  H    4.777236   2.961447   2.648397   2.723276   3.992358
    44  H    7.843686   5.330288   4.766152   4.723750   5.016925
    45  H    7.143742   4.640336   5.968654   5.939478   6.764794
    46  O    6.009481   4.599611   7.820779   7.887242   9.163211
    47  H    6.948567   5.407877   8.449289   8.415457   9.689640
    48  H    5.724501   4.639067   8.268988   8.501214   9.713782
    49  Mn   5.077799   3.280782   5.793615   5.790559   7.111476
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759794   0.000000
    43  H    3.839485   3.785731   0.000000
    44  H    2.873820   2.939882   4.224467   0.000000
    45  H    4.944794   4.976893   4.248182   2.556594   0.000000
    46  O    8.121560   8.055568   5.305212   6.495707   4.154446
    47  H    8.429507   8.460466   5.942857   6.596171   4.114030
    48  H    8.811634   8.588529   5.834553   7.167005   4.857799
    49  Mn   6.239031   6.239592   3.219559   5.117839   3.325871
                   46         47         48         49
    46  O    0.000000
    47  H    0.975600   0.000000
    48  H    0.988596   1.613628   0.000000
    49  Mn   2.107619   2.772696   2.772902   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.350052   -3.012435   -1.864641
      2          6           0        3.689240   -3.517826   -0.552751
      3          6           0        2.379399   -2.839431   -0.271726
      4          6           0        1.995557   -1.916112    0.683628
      5          7           0        1.240328   -3.019912   -1.075702
      6          6           0        0.227825   -2.232031   -0.616626
      7          7           0        0.653756   -1.544741    0.464152
      8          6           0        3.180741    3.882975   -2.040413
      9          6           0        3.009843    3.915817   -0.497350
     10          6           0        1.822001    3.125095   -0.027955
     11          6           0        1.720320    1.860549    0.525113
     12          7           0        0.494838    3.564984   -0.161830
     13          6           0       -0.355035    2.600433    0.297460
     14          7           0        0.363410    1.542558    0.728649
     15          6           0       -4.107092    0.137503   -3.161559
     16          6           0       -4.859412   -0.214495   -1.860148
     17          6           0       -3.946126   -0.301386   -0.667151
     18          6           0       -2.586621   -0.077855   -0.532793
     19          7           0       -4.377034   -0.665993    0.619051
     20          6           0       -3.312464   -0.654264    1.475799
     21          7           0       -2.196657   -0.299075    0.804598
     22          1           0        5.309258   -3.518860   -2.017302
     23          1           0        4.539161   -1.934087   -1.822521
     24          1           0        3.726351   -3.218408   -2.744342
     25          1           0        4.362530   -3.335564    0.291295
     26          1           0        3.545720   -4.606270   -0.606367
     27          1           0        2.576139   -1.514503    1.499832
     28          1           0        1.182289   -3.646731   -1.870552
     29          1           0       -0.759985   -2.190673   -1.045355
     30          1           0        3.305111    2.856009   -2.402586
     31          1           0        4.069853    4.454722   -2.327960
     32          1           0        2.320239    4.327690   -2.556265
     33          1           0        3.907518    3.503528   -0.023834
     34          1           0        2.928786    4.956710   -0.154667
     35          1           0        2.512617    1.156540    0.725997
     36          1           0        0.213275    4.465850   -0.533008
     37          1           0       -1.429548    2.687830    0.318108
     38          1           0       -3.613131    1.114232   -3.089701
     39          1           0       -3.354838   -0.621589   -3.408579
     40          1           0       -4.812699    0.187041   -3.997017
     41          1           0       -5.383642   -1.172788   -1.987635
     42          1           0       -5.637200    0.539633   -1.671097
     43          1           0       -1.883159    0.239604   -1.285200
     44          1           0       -5.330826   -0.901631    0.872877
     45          1           0       -3.379234   -0.898787    2.524378
     46          8           0        0.596794   -0.066235    3.394712
     47          1           0        0.407748   -0.692411    4.118562
     48          1           0        1.022004    0.753118    3.748521
     49         25           0       -0.304741   -0.161772    1.492039
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2078187      0.1587998      0.1247563
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2123.8253889309 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13198 LenP2D=   52098.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974    0.002766   -0.000690    0.006609 Ang=   0.82 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1087 S= 0.6656
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35484774     A.U. after   66 cycles
            NFock= 66  Conv=0.81D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1043 S= 0.6637
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1043,   after     0.7564
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13198 LenP2D=   52098.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000284110   -0.000219615    0.000243594
      3        6          -0.000038321   -0.000643011    0.001738455
      4        6           0.000328712    0.000398121   -0.000783727
      5        7          -0.000755982    0.000850276   -0.001026252
      6        6           0.000561119   -0.000783786   -0.001723622
      7        7           0.001371811    0.002900927   -0.001678966
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000231721    0.000103685    0.000152719
     10        6           0.000445563    0.000281868    0.000956224
     11        6          -0.000510195   -0.001492517    0.000712906
     12        7          -0.000399236   -0.000446038   -0.001033995
     13        6           0.000013214    0.000500085   -0.000916103
     14        7           0.001123042   -0.003511678   -0.001192773
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000143906    0.000048398   -0.000008848
     17        6           0.000847267   -0.000840491   -0.000100746
     18        6          -0.001022085    0.001287402    0.000140432
     19        7          -0.000945615    0.000481696    0.000153961
     20        6           0.000840421   -0.000597652    0.000631798
     21        7          -0.001420486    0.000648748    0.000658601
     22        1           0.000258895    0.000076080   -0.000077549
     23        1          -0.000066060    0.000403521    0.000053016
     24        1          -0.000102248    0.000016904   -0.000079875
     25        1          -0.000114418    0.000011424   -0.000158371
     26        1           0.000008874    0.000319513   -0.000020467
     27        1           0.000262853   -0.000756444    0.000435159
     28        1          -0.000019772   -0.000311184    0.000335105
     29        1          -0.000260431   -0.000153436   -0.000066406
     30        1          -0.000027010   -0.000098174    0.000043335
     31        1           0.000221523   -0.000159884   -0.000097582
     32        1          -0.000032044   -0.000047759    0.000015273
     33        1          -0.000013706    0.000053348   -0.000095309
     34        1           0.000083766   -0.000209119    0.000180361
     35        1           0.000202857    0.001141101   -0.001214280
     36        1           0.000082006    0.000437305    0.000012453
     37        1          -0.000279068    0.000266645    0.000049638
     38        1          -0.000027098    0.000150733   -0.000011977
     39        1          -0.000077962   -0.000120555    0.000077034
     40        1          -0.000117182   -0.000026485   -0.000206021
     41        1          -0.000079219    0.000072148    0.000000922
     42        1          -0.000098823   -0.000010209   -0.000013250
     43        1           0.000217953   -0.000374593   -0.000011066
     44        1           0.000303268    0.000044689   -0.000076083
     45        1           0.000176493    0.000004719   -0.000008577
     46        8           0.001211039    0.010831693    0.000171447
     47        1          -0.003239003   -0.003125535   -0.001967990
     48        1           0.002897072   -0.007809255    0.004305866
     49       25          -0.001511768    0.000615003    0.000823956
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010831693 RMS     0.001416405

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009284497 RMS     0.000822403
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -3.04D-03 DEPred=-2.46D-03 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 1.21D+00 DXNew= 8.4853D-01 3.6306D+00
 Trust test= 1.24D+00 RLast= 1.21D+00 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00208   0.00230   0.00230   0.00230   0.00723
     Eigenvalues ---    0.00753   0.00849   0.01362   0.01386   0.01409
     Eigenvalues ---    0.01460   0.01734   0.01817   0.01871   0.01882
     Eigenvalues ---    0.01888   0.01907   0.01926   0.01953   0.02008
     Eigenvalues ---    0.02082   0.02116   0.02145   0.02218   0.02271
     Eigenvalues ---    0.02273   0.02301   0.02370   0.02528   0.02571
     Eigenvalues ---    0.03855   0.03922   0.04037   0.04073   0.04656
     Eigenvalues ---    0.05262   0.05307   0.05314   0.05331   0.05366
     Eigenvalues ---    0.05453   0.05546   0.05552   0.05567   0.06835
     Eigenvalues ---    0.09394   0.09407   0.09434   0.11391   0.11734
     Eigenvalues ---    0.12841   0.12858   0.12892   0.13204   0.14620
     Eigenvalues ---    0.15799   0.15903   0.15955   0.15994   0.15994
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16014
     Eigenvalues ---    0.16037   0.17856   0.19436   0.20824   0.22128
     Eigenvalues ---    0.22729   0.22767   0.22854   0.23026   0.23207
     Eigenvalues ---    0.23563   0.23600   0.23854   0.24785   0.24941
     Eigenvalues ---    0.25006   0.27307   0.27317   0.28187   0.31748
     Eigenvalues ---    0.31877   0.31994   0.33736   0.33748   0.33873
     Eigenvalues ---    0.33877   0.33966   0.33974   0.33978   0.33992
     Eigenvalues ---    0.34075   0.34120   0.34190   0.34199   0.34249
     Eigenvalues ---    0.34274   0.34332   0.36158   0.36215   0.36339
     Eigenvalues ---    0.36341   0.36380   0.36431   0.38934   0.39387
     Eigenvalues ---    0.39896   0.42763   0.42873   0.43135   0.45044
     Eigenvalues ---    0.45116   0.45148   0.45158   0.45214   0.45310
     Eigenvalues ---    0.50250   0.50509   0.50748   0.51528   0.53332
     Eigenvalues ---    0.53401   0.53578   0.600821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-4.19878432D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16243   -0.27989    0.11746
 Iteration  1 RMS(Cart)=  0.07599132 RMS(Int)=  0.01270830
 Iteration  2 RMS(Cart)=  0.01180577 RMS(Int)=  0.00057144
 Iteration  3 RMS(Cart)=  0.00057188 RMS(Int)=  0.00017154
 Iteration  4 RMS(Cart)=  0.00000106 RMS(Int)=  0.00017154
 Iteration  5 RMS(Cart)=  0.00000006 RMS(Int)=  0.00017154
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00016   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00050   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00012   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00027   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00041   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00036   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00050   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00012   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00021   0.00000   0.00000   0.00000   5.93903
    R1        2.93556   0.00004  -0.00004  -0.00032  -0.00025   2.93531
    R2        2.06996  -0.00027   0.00006  -0.00034  -0.00022   2.06975
    R3        2.07041   0.00041  -0.00010   0.00054   0.00026   2.07067
    R4        2.07466  -0.00012   0.00009  -0.00014   0.00001   2.07467
    R5        2.83766   0.00038  -0.00007   0.00142   0.00129   2.83895
    R6        2.06919   0.00019  -0.00004   0.00029   0.00026   2.06945
    R7        2.07714  -0.00032   0.00010  -0.00042  -0.00032   2.07682
    R8        2.61340   0.00085  -0.00030   0.00163   0.00116   2.61456
    R9        2.65669  -0.00103   0.00056  -0.00080  -0.00018   2.65650
   R10        2.66345   0.00036  -0.00062  -0.00022  -0.00095   2.66250
   R11        2.03929  -0.00076   0.00018  -0.00068  -0.00049   2.03880
   R12        2.57493   0.00034   0.00011   0.00112   0.00131   2.57624
   R13        1.91605   0.00046  -0.00012   0.00037   0.00025   1.91630
   R14        2.55069  -0.00070  -0.00001  -0.00035  -0.00036   2.55033
   R15        2.03643  -0.00027   0.00019  -0.00014   0.00005   2.03648
   R16        3.72610  -0.00300   0.00062  -0.00560  -0.00510   3.72101
   R17        2.93445   0.00033  -0.00015   0.00056   0.00042   2.93487
   R18        2.07121   0.00011  -0.00006   0.00034   0.00004   2.07125
   R19        2.07017  -0.00029   0.00009  -0.00045  -0.00016   2.07001
   R20        2.07383  -0.00004   0.00001  -0.00006  -0.00002   2.07381
   R21        2.83871   0.00041  -0.00007   0.00158   0.00131   2.84002
   R22        2.07011   0.00003   0.00002   0.00006   0.00008   2.07019
   R23        2.07652  -0.00024   0.00008  -0.00045  -0.00037   2.07615
   R24        2.61527   0.00059  -0.00012   0.00220   0.00179   2.61706
   R25        2.65423  -0.00048   0.00018  -0.00084  -0.00062   2.65361
   R26        2.66160   0.00053  -0.00036   0.00002  -0.00054   2.66106
   R27        2.03856  -0.00063   0.00001  -0.00149  -0.00148   2.03708
   R28        2.57973  -0.00013   0.00029   0.00025   0.00061   2.58034
   R29        1.91657   0.00041  -0.00007   0.00041   0.00035   1.91691
   R30        2.55021   0.00014  -0.00009   0.00110   0.00102   2.55123
   R31        2.03761  -0.00026   0.00017  -0.00015   0.00001   2.03763
   R32        3.74811  -0.00333   0.00282  -0.00108   0.00149   3.74960
   R33        2.91751  -0.00011   0.00010  -0.00064  -0.00045   2.91706
   R34        2.07282   0.00015  -0.00007   0.00025   0.00007   2.07289
   R35        2.07278   0.00015  -0.00007   0.00009   0.00003   2.07281
   R36        2.06865  -0.00023   0.00005  -0.00035  -0.00025   2.06840
   R37        2.84395   0.00018   0.00005   0.00065   0.00065   2.84460
   R38        2.07818  -0.00010   0.00002  -0.00004  -0.00003   2.07815
   R39        2.07819  -0.00008   0.00001  -0.00006  -0.00004   2.07814
   R40        2.61594   0.00104  -0.00009   0.00200   0.00178   2.61771
   R41        2.65433  -0.00059   0.00040  -0.00034   0.00009   2.65443
   R42        2.66554   0.00063  -0.00061   0.00026  -0.00043   2.66510
   R43        2.03684  -0.00026   0.00008  -0.00035  -0.00027   2.03657
   R44        2.58241  -0.00063  -0.00003  -0.00154  -0.00150   2.58091
   R45        1.91756   0.00029  -0.00003   0.00031   0.00028   1.91784
   R46        2.55057   0.00047   0.00046   0.00190   0.00237   2.55294
   R47        2.03860   0.00002   0.00002   0.00014   0.00016   2.03876
   R48        3.81274  -0.00027  -0.00210  -0.00488  -0.00705   3.80569
   R49        1.84362   0.00287  -0.00057   0.00353   0.00296   1.84658
   R50        1.86818  -0.00928   0.00139  -0.00396  -0.00257   1.86560
   R51        3.98282  -0.00264   0.00048  -0.01609  -0.01561   3.96722
    A1        1.91749  -0.00012   0.00010   0.00014   0.00018   1.91767
    A2        1.94032   0.00011   0.00000   0.00018   0.00024   1.94056
    A3        1.95411   0.00004   0.00009   0.00036   0.00039   1.95449
    A4        1.88520   0.00001   0.00000   0.00001   0.00008   1.88528
    A5        1.87451   0.00001  -0.00019  -0.00060  -0.00087   1.87364
    A6        1.88969  -0.00005   0.00000  -0.00014  -0.00006   1.88963
    A7        1.96289   0.00029  -0.00007   0.00480   0.00452   1.96741
    A8        1.91268  -0.00007  -0.00021  -0.00018  -0.00043   1.91225
    A9        1.91401  -0.00006   0.00031  -0.00125  -0.00077   1.91324
   A10        1.89326  -0.00009  -0.00026  -0.00117  -0.00137   1.89188
   A11        1.92048  -0.00012   0.00025  -0.00177  -0.00147   1.91901
   A12        1.85742   0.00003  -0.00003  -0.00073  -0.00078   1.85664
   A13        2.30907  -0.00003  -0.00011   0.00030  -0.00003   2.30904
   A14        2.14329   0.00058  -0.00009   0.00172   0.00175   2.14504
   A15        1.82956  -0.00055   0.00016  -0.00088  -0.00087   1.82869
   A16        1.90983   0.00037  -0.00034   0.00145   0.00101   1.91084
   A17        2.24162  -0.00050   0.00124  -0.00021   0.00102   2.24264
   A18        2.13164   0.00013  -0.00093  -0.00101  -0.00194   2.12970
   A19        1.91257   0.00039  -0.00003  -0.00028  -0.00037   1.91220
   A20        2.18224  -0.00024  -0.00011  -0.00051  -0.00060   2.18164
   A21        2.18835  -0.00015   0.00016   0.00078   0.00097   2.18932
   A22        1.90680   0.00035  -0.00062   0.00143   0.00059   1.90739
   A23        2.17643  -0.00030   0.00079   0.00002   0.00077   2.17721
   A24        2.19972  -0.00004  -0.00017  -0.00093  -0.00114   2.19858
   A25        1.86600  -0.00055   0.00085  -0.00154  -0.00091   1.86509
   A26        2.17294   0.00061   0.00222   0.01184   0.01355   2.18649
   A27        2.24102  -0.00004  -0.00288  -0.00770  -0.01045   2.23056
   A28        1.93977   0.00000   0.00006  -0.00085  -0.00066   1.93911
   A29        1.91677  -0.00004   0.00003   0.00076   0.00068   1.91745
   A30        1.95221   0.00006  -0.00001   0.00036   0.00032   1.95253
   A31        1.88619   0.00000   0.00001  -0.00007  -0.00004   1.88615
   A32        1.88951  -0.00003  -0.00005  -0.00038  -0.00030   1.88922
   A33        1.87708   0.00001  -0.00004   0.00019   0.00000   1.87708
   A34        1.96752   0.00031  -0.00007   0.00488   0.00429   1.97181
   A35        1.90857  -0.00004  -0.00020   0.00128   0.00112   1.90969
   A36        1.91563  -0.00013   0.00033  -0.00288  -0.00226   1.91337
   A37        1.89104  -0.00008  -0.00025  -0.00058  -0.00070   1.89034
   A38        1.92074  -0.00013   0.00024  -0.00248  -0.00210   1.91864
   A39        1.85684   0.00006  -0.00006  -0.00045  -0.00058   1.85626
   A40        2.29688   0.00017  -0.00068   0.00058  -0.00047   2.29641
   A41        2.15620  -0.00005   0.00063   0.00009   0.00079   2.15698
   A42        1.82847  -0.00011  -0.00001   0.00129   0.00103   1.82950
   A43        1.91222  -0.00006  -0.00016  -0.00059  -0.00090   1.91132
   A44        2.23542  -0.00022   0.00090   0.00213   0.00309   2.23851
   A45        2.13332   0.00029  -0.00096  -0.00207  -0.00298   2.13034
   A46        1.91229   0.00031   0.00012  -0.00130  -0.00130   1.91099
   A47        2.18388  -0.00019  -0.00007   0.00048   0.00046   2.18435
   A48        2.18695  -0.00011  -0.00005   0.00090   0.00090   2.18785
   A49        1.90703   0.00013  -0.00052   0.00158   0.00089   1.90792
   A50        2.17678  -0.00035   0.00042  -0.00196  -0.00150   2.17528
   A51        2.19931   0.00021   0.00012   0.00050   0.00067   2.19998
   A52        1.86475  -0.00027   0.00057  -0.00072  -0.00035   1.86439
   A53        2.18238  -0.00024   0.00059   0.00399   0.00396   2.18634
   A54        2.23601   0.00051  -0.00114  -0.00295  -0.00390   2.23212
   A55        1.94684  -0.00001  -0.00006  -0.00022  -0.00026   1.94658
   A56        1.94577   0.00005  -0.00007   0.00020   0.00010   1.94587
   A57        1.91724  -0.00008   0.00007  -0.00039  -0.00037   1.91687
   A58        1.89880   0.00002  -0.00006   0.00002   0.00003   1.89883
   A59        1.87546   0.00003   0.00000   0.00010   0.00013   1.87559
   A60        1.87707   0.00000   0.00013   0.00031   0.00040   1.87746
   A61        1.96673   0.00068  -0.00015   0.00329   0.00297   1.96970
   A62        1.91054  -0.00023   0.00010  -0.00109  -0.00088   1.90965
   A63        1.91050  -0.00016  -0.00003  -0.00048  -0.00050   1.90999
   A64        1.90802  -0.00020   0.00005  -0.00079  -0.00070   1.90732
   A65        1.90977  -0.00024   0.00010  -0.00088  -0.00073   1.90904
   A66        1.85494   0.00012  -0.00007  -0.00026  -0.00036   1.85459
   A67        2.29642   0.00077  -0.00016   0.00383   0.00345   2.29988
   A68        2.15880  -0.00068   0.00010  -0.00372  -0.00340   2.15540
   A69        1.82795  -0.00009   0.00006  -0.00007  -0.00004   1.82791
   A70        1.91581  -0.00024  -0.00008  -0.00047  -0.00052   1.91530
   A71        2.24053  -0.00004   0.00069   0.00131   0.00196   2.24248
   A72        2.12659   0.00028  -0.00060  -0.00060  -0.00125   2.12534
   A73        1.91015   0.00043   0.00000   0.00069   0.00065   1.91079
   A74        2.18669  -0.00023  -0.00016  -0.00090  -0.00104   2.18565
   A75        2.18635  -0.00020   0.00016   0.00020   0.00037   2.18672
   A76        1.91187   0.00026  -0.00040   0.00021  -0.00026   1.91161
   A77        2.16425  -0.00030   0.00023  -0.00050  -0.00024   2.16400
   A78        2.20706   0.00004   0.00017   0.00031   0.00051   2.20756
   A79        1.85899  -0.00036   0.00042  -0.00033   0.00011   1.85910
   A80        2.17927  -0.00017   0.00464   0.01637   0.02065   2.19992
   A81        2.24423   0.00053  -0.00497  -0.01579  -0.02046   2.22376
   A82        1.92812  -0.00038  -0.00043   0.01555   0.01470   1.94281
   A83        2.16256   0.00262  -0.00580   0.00906   0.00286   2.16542
   A84        2.14676  -0.00155  -0.00201   0.00093  -0.00148   2.14528
   A85        1.81141   0.00068  -0.00418  -0.00141  -0.00663   1.80478
   A86        1.80336  -0.00033   0.00099   0.00240   0.00357   1.80694
   A87        1.86970  -0.00164  -0.00091  -0.01571  -0.01730   1.85240
   A88        1.81648  -0.00037   0.00228   0.00655   0.00897   1.82545
   A89        1.73596  -0.00123  -0.00614  -0.02737  -0.03329   1.70266
   A90        2.36282   0.00269   0.00531   0.02921   0.03456   2.39738
    D1        3.12167   0.00002  -0.00049  -0.00214  -0.00259   3.11909
    D2        1.01436  -0.00001   0.00004  -0.00371  -0.00354   1.01083
    D3       -1.01854   0.00002   0.00001  -0.00201  -0.00190  -1.02044
    D4        1.03586   0.00002  -0.00055  -0.00236  -0.00295   1.03290
    D5       -1.07145  -0.00002  -0.00002  -0.00393  -0.00390  -1.07535
    D6       -3.10435   0.00001  -0.00005  -0.00222  -0.00227  -3.10662
    D7       -1.08028  -0.00002  -0.00060  -0.00256  -0.00331  -1.08359
    D8        3.09560  -0.00006  -0.00008  -0.00413  -0.00426   3.09134
    D9        1.06270  -0.00002  -0.00011  -0.00243  -0.00263   1.06007
   D10       -1.90946  -0.00005  -0.00438  -0.03567  -0.03987  -1.94933
   D11        1.16933   0.00005  -0.00544  -0.00753  -0.01281   1.15652
   D12        0.20897  -0.00001  -0.00487  -0.03361  -0.03845   0.17053
   D13       -2.99542   0.00010  -0.00592  -0.00547  -0.01139  -3.00681
   D14        2.23440  -0.00009  -0.00491  -0.03612  -0.04097   2.19343
   D15       -0.97000   0.00002  -0.00597  -0.00798  -0.01391  -0.98391
   D16        3.08696  -0.00032   0.00205  -0.00428  -0.00245   3.08451
   D17       -0.06915   0.00000   0.00146   0.01406   0.01544  -0.05371
   D18       -0.00003  -0.00044   0.00297  -0.02881  -0.02602  -0.02604
   D19        3.12704  -0.00013   0.00237  -0.01047  -0.00813   3.11891
   D20       -3.08988   0.00002  -0.00022  -0.01426  -0.01436  -3.10423
   D21        0.05932   0.00005  -0.00161  -0.01225  -0.01384   0.04548
   D22        0.00368   0.00011  -0.00103   0.00728   0.00635   0.01002
   D23       -3.13031   0.00014  -0.00242   0.00929   0.00686  -3.12346
   D24       -0.00361   0.00062  -0.00385   0.04026   0.03656   0.03295
   D25       -3.06516   0.00049  -0.00611   0.00856   0.00240  -3.06276
   D26       -3.13177   0.00033  -0.00331   0.02329   0.02002  -3.11175
   D27        0.08987   0.00020  -0.00557  -0.00841  -0.01414   0.07573
   D28       -0.00612   0.00027  -0.00137   0.01787   0.01650   0.01039
   D29       -3.12566  -0.00005  -0.00215  -0.00652  -0.00888  -3.13454
   D30        3.12784   0.00024   0.00002   0.01585   0.01598  -3.13936
   D31        0.00829  -0.00008  -0.00076  -0.00855  -0.00941  -0.00111
   D32        0.00591  -0.00054   0.00315  -0.03514  -0.03207  -0.02616
   D33        3.06332  -0.00037   0.00586  -0.00059   0.00470   3.06802
   D34        3.12509  -0.00022   0.00396  -0.01032  -0.00627   3.11882
   D35       -0.10068  -0.00004   0.00667   0.02423   0.03051  -0.07018
   D36        1.35762  -0.00086  -0.01606  -0.04789  -0.06388   1.29374
   D37       -3.03380  -0.00115  -0.01462  -0.04047  -0.05520  -3.08900
   D38       -0.46869   0.00078  -0.00728  -0.01204  -0.01960  -0.48829
   D39       -1.68620  -0.00101  -0.01909  -0.08721  -0.10607  -1.79227
   D40        0.20555  -0.00129  -0.01765  -0.07978  -0.09738   0.10817
   D41        2.77067   0.00063  -0.01030  -0.05135  -0.06178   2.70888
   D42       -1.03445  -0.00006   0.00073  -0.00393  -0.00322  -1.03767
   D43        1.07025   0.00002   0.00023  -0.00058  -0.00050   1.06975
   D44        3.10102  -0.00001   0.00023  -0.00203  -0.00184   3.09917
   D45       -3.12068  -0.00004   0.00066  -0.00380  -0.00319  -3.12387
   D46       -1.01598   0.00004   0.00016  -0.00045  -0.00047  -1.01645
   D47        1.01479   0.00001   0.00016  -0.00190  -0.00182   1.01297
   D48        1.07975  -0.00005   0.00069  -0.00477  -0.00385   1.07590
   D49       -3.09874   0.00003   0.00020  -0.00142  -0.00113  -3.09987
   D50       -1.06797   0.00000   0.00019  -0.00287  -0.00247  -1.07044
   D51        1.75942   0.00011  -0.00320   0.01965   0.01620   1.77563
   D52       -1.31084  -0.00017  -0.00197  -0.02288  -0.02500  -1.33584
   D53       -0.35528   0.00002  -0.00274   0.01531   0.01252  -0.34276
   D54        2.85764  -0.00026  -0.00151  -0.02722  -0.02868   2.82896
   D55       -2.37889   0.00007  -0.00265   0.01754   0.01475  -2.36414
   D56        0.83403  -0.00021  -0.00142  -0.02499  -0.02645   0.80758
   D57       -3.08515   0.00035  -0.00243   0.00502   0.00288  -3.08227
   D58       -0.01478   0.00052  -0.00534  -0.00365  -0.00896  -0.02374
   D59       -0.00503   0.00059  -0.00346   0.04164   0.03839   0.03336
   D60        3.06534   0.00076  -0.00637   0.03297   0.02655   3.09189
   D61        3.08949  -0.00017   0.00120   0.00544   0.00645   3.09594
   D62       -0.06357  -0.00004   0.00180   0.01329   0.01502  -0.04855
   D63        0.00304  -0.00040   0.00217  -0.02742  -0.02537  -0.02234
   D64        3.13317  -0.00027   0.00278  -0.01958  -0.01681   3.11636
   D65        0.00526  -0.00057   0.00354  -0.04131  -0.03794  -0.03267
   D66        3.13722  -0.00041   0.00632  -0.00822  -0.00213   3.13509
   D67       -3.07006  -0.00071   0.00616  -0.03344  -0.02726  -3.09732
   D68        0.06190  -0.00055   0.00893  -0.00035   0.00855   0.07045
   D69        0.00016   0.00005  -0.00003   0.00252   0.00249   0.00265
   D70        3.12971   0.00015   0.00159   0.01332   0.01507  -3.13841
   D71       -3.12995  -0.00008  -0.00064  -0.00534  -0.00609  -3.13604
   D72       -0.00040   0.00002   0.00098   0.00546   0.00648   0.00609
   D73       -0.00326   0.00031  -0.00211   0.02329   0.02131   0.01805
   D74       -3.13483   0.00015  -0.00502  -0.01119  -0.01579   3.13256
   D75       -3.13262   0.00022  -0.00376   0.01233   0.00853  -3.12409
   D76        0.01900   0.00006  -0.00666  -0.02215  -0.02857  -0.00957
   D77       -0.85446   0.00081   0.01581   0.04356   0.05944  -0.79502
   D78       -2.73643   0.00106   0.01535   0.03922   0.05484  -2.68160
   D79        1.07208  -0.00116   0.01146   0.01760   0.02921   1.10130
   D80        2.27542   0.00099   0.01921   0.08383   0.10290   2.37833
   D81        0.39344   0.00124   0.01875   0.07950   0.09830   0.49174
   D82       -2.08123  -0.00097   0.01486   0.05787   0.07268  -2.00855
   D83       -1.06547  -0.00002  -0.00063  -0.00047  -0.00109  -1.06656
   D84        3.09057  -0.00007  -0.00066  -0.00091  -0.00158   3.08899
   D85        1.06389   0.00001  -0.00062   0.00030  -0.00037   1.06352
   D86        1.06112   0.00003  -0.00080  -0.00046  -0.00117   1.05995
   D87       -1.06603  -0.00001  -0.00083  -0.00089  -0.00165  -1.06768
   D88       -3.09271   0.00007  -0.00079   0.00031  -0.00044  -3.09315
   D89        3.14008   0.00000  -0.00063  -0.00020  -0.00085   3.13923
   D90        1.01293  -0.00004  -0.00066  -0.00064  -0.00134   1.01160
   D91       -1.01375   0.00004  -0.00062   0.00057  -0.00013  -1.01388
   D92        0.04556   0.00010   0.00041   0.01174   0.01208   0.05765
   D93       -3.08936   0.00000   0.00146   0.00432   0.00568  -3.08368
   D94        2.17413   0.00012   0.00048   0.01200   0.01246   2.18660
   D95       -0.96079   0.00002   0.00153   0.00458   0.00606  -0.95473
   D96       -2.08420   0.00001   0.00048   0.01074   0.01123  -2.07297
   D97        1.06406  -0.00008   0.00153   0.00333   0.00483   1.06889
   D98       -3.13715   0.00008   0.00024   0.00405   0.00420  -3.13295
   D99        0.02858  -0.00015  -0.00014  -0.00731  -0.00744   0.02114
   D100      -0.00130   0.00016  -0.00066   0.01041   0.00971   0.00841
   D101      -3.11875  -0.00007  -0.00105  -0.00094  -0.00193  -3.12069
   D102       3.13854  -0.00012  -0.00008  -0.00772  -0.00776   3.13078
   D103      -0.00300  -0.00003  -0.00005  -0.00096  -0.00099  -0.00399
   D104       0.00211  -0.00019   0.00074  -0.01348  -0.01271  -0.01060
   D105      -3.13943  -0.00011   0.00076  -0.00672  -0.00594   3.13781
   D106       0.00003  -0.00007   0.00036  -0.00369  -0.00330  -0.00327
   D107       3.10454  -0.00006   0.00218   0.00268   0.00513   3.10967
   D108       3.11935   0.00014   0.00074   0.00682   0.00747   3.12682
   D109      -0.05934   0.00015   0.00256   0.01319   0.01591  -0.04343
   D110      -0.00219   0.00016  -0.00054   0.01178   0.01123   0.00903
   D111      -3.14066   0.00006   0.00046   0.00578   0.00626  -3.13440
   D112       3.13935   0.00008  -0.00057   0.00502   0.00445  -3.13938
   D113       0.00089  -0.00002   0.00043  -0.00098  -0.00052   0.00037
   D114       0.00132  -0.00006   0.00012  -0.00497  -0.00486  -0.00355
   D115      -3.10134  -0.00004  -0.00215  -0.01259  -0.01463  -3.11597
   D116       3.13968   0.00004  -0.00092   0.00121   0.00026   3.13994
   D117       0.03702   0.00006  -0.00319  -0.00640  -0.00951   0.02752
   D118      -1.07246  -0.00032  -0.00548  -0.02430  -0.02935  -1.10181
   D119       0.81548   0.00018  -0.00890  -0.02283  -0.03230   0.78318
   D120       2.90459  -0.00002  -0.01153  -0.03457  -0.04624   2.85835
   D121       2.02363  -0.00033  -0.00300  -0.01592  -0.01844   2.00519
   D122      -2.37161   0.00016  -0.00643  -0.01445  -0.02139  -2.39300
   D123      -0.28250  -0.00004  -0.00906  -0.02619  -0.03533  -0.31784
   D124      -1.40173   0.00177   0.03722   0.25566   0.29281  -1.10892
   D125       3.00161   0.00195   0.04446   0.27178   0.31613  -2.96544
   D126       0.88403   0.00195   0.04419   0.27258   0.31704   1.20106
   D127       2.09105  -0.00075   0.06620   0.15764   0.22371   2.31475
   D128       0.21120  -0.00057   0.07343   0.17377   0.24704   0.45824
   D129      -1.90638  -0.00057   0.07316   0.17457   0.24794  -1.65844
         Item               Value     Threshold  Converged?
 Maximum Force            0.009284     0.000450     NO 
 RMS     Force            0.000834     0.000300     NO 
 Maximum Displacement     0.448733     0.001800     NO 
 RMS     Displacement     0.079024     0.001200     NO 
 Predicted change in Energy=-1.129755D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.879748   -3.352596    0.376086
      3          6           0       -2.537339   -2.737093    0.100377
      4          6           0       -2.114722   -1.801721   -0.827376
      5          7           0       -1.391708   -3.031679    0.859923
      6          6           0       -0.340806   -2.290727    0.406983
      7          7           0       -0.753126   -1.509560   -0.613372
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.990005    3.956526    0.421016
     10          6           0       -1.812295    3.157328   -0.061594
     11          6           0       -1.725272    1.888776   -0.610342
     12          7           0       -0.485061    3.610704    0.007445
     13          6           0        0.353565    2.637175   -0.454526
     14          7           0       -0.372866    1.562166   -0.827754
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.789718   -0.356102    1.842587
     17          6           0        3.880483   -0.411695    0.644205
     18          6           0        2.531535   -0.133951    0.495630
     19          7           0        4.309688   -0.794194   -0.637417
     20          6           0        3.252908   -0.756482   -1.501763
     21          7           0        2.144769   -0.352853   -0.842829
     22          1           0       -5.460640   -3.363793    1.882643
     23          1           0       -4.596263   -1.819239    1.782866
     24          1           0       -3.845513   -3.217294    2.584103
     25          1           0       -4.562352   -3.069417   -0.432070
     26          1           0       -3.802884   -4.448526    0.347060
     27          1           0       -2.684680   -1.329400   -1.612266
     28          1           0       -1.355112   -3.699443    1.622206
     29          1           0        0.657424   -2.329395    0.811196
     30          1           0       -3.251725    2.935004    2.351592
     31          1           0       -4.012609    4.534683    2.261654
     32          1           0       -2.259387    4.405602    2.458343
     33          1           0       -3.897289    3.537862   -0.028060
     34          1           0       -2.914421    4.990946    0.058672
     35          1           0       -2.520357    1.183531   -0.790624
     36          1           0       -0.196100    4.522211    0.346029
     37          1           0        1.426818    2.726951   -0.506731
     38          1           0        3.584752    1.009414    3.072358
     39          1           0        3.268088   -0.717839    3.385418
     40          1           0        4.750557    0.040367    3.979966
     41          1           0        5.282584   -1.330891    1.969992
     42          1           0        5.592170    0.372915    1.658309
     43          1           0        1.831791    0.210327    1.239458
     44          1           0        5.257378   -1.063132   -0.881402
     45          1           0        3.319650   -1.013080   -2.547540
     46          8           0       -0.611509    0.025813   -3.477749
     47          1           0       -0.649322   -0.696747   -4.134507
     48          1           0       -0.832143    0.896006   -3.888499
     49         25           0        0.284718   -0.148872   -1.587359
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553298   0.000000
     3  C    2.544120   1.502306   0.000000
     4  C    3.658632   2.639859   1.383564   0.000000
     5  N    3.209063   2.554884   1.405761   2.209644   0.000000
     6  C    4.387562   3.694947   2.262301   2.215749   1.363289
     7  N    4.620194   3.761858   2.280283   1.408935   2.212517
     8  C    6.996060   7.515803   6.972591   6.479173   7.284218
     9  C    7.145590   7.363215   6.716565   5.956678   7.182075
    10  C    6.864266   6.844344   5.941054   5.026933   6.271355
    11  C    6.007471   5.752112   4.750077   3.717330   5.146244
    12  N    7.836408   7.755473   6.671957   5.713762   6.757957
    13  C    7.673056   7.381613   6.127642   5.092667   6.075332
    14  N    6.587854   6.156488   4.902040   3.788113   4.998971
    15  C    9.117422   9.045500   7.757407   7.551229   6.638555
    16  C    9.610401   9.289201   7.898745   7.542533   6.806935
    17  C    8.789072   8.303130   6.847749   6.327733   5.891251
    18  C    7.637779   7.174853   5.711922   5.110724   4.890948
    19  N    9.343060   8.639414   7.155486   6.505708   6.305099
    20  C    8.652141   7.819266   6.325870   5.509880   5.685643
    21  N    7.551236   6.839519   5.338199   4.499191   4.752067
    22  H    1.095262   2.183817   3.480648   4.580332   4.208618
    23  H    1.095753   2.200820   2.812898   3.601628   3.548382
    24  H    1.097866   2.212423   2.847948   4.078930   3.004731
    25  H    2.179721   1.095105   2.120051   2.784639   3.423983
    26  H    2.183342   1.099005   2.142770   3.351831   2.843282
    27  H    4.115008   3.078158   2.221813   1.078885   3.268219
    28  H    3.221253   2.836707   2.154007   3.190424   1.014062
    29  H    5.247961   4.671423   3.298180   3.263150   2.166683
    30  H    6.000451   6.620495   6.144184   5.816801   6.425422
    31  H    7.474725   8.110622   7.728276   7.300281   8.129195
    32  H    7.675085   8.194572   7.526975   7.024795   7.656433
    33  H    6.708324   6.902323   6.421917   5.685737   7.086983
    34  H    8.224794   8.405196   7.737345   6.896733   8.205070
    35  H    5.192415   4.877050   4.020629   3.012909   4.665421
    36  H    8.686416   8.693835   7.631464   6.711938   7.665169
    37  H    8.463347   8.117876   6.777824   5.757968   6.555430
    38  H    9.059865   9.056257   7.768461   7.456166   6.781626
    39  H    8.213506   8.190823   6.969352   6.920771   5.783223
    40  H    9.940994   9.948986   8.710851   8.581135   7.543179
    41  H    9.887067   9.517151   8.162356   7.922568   6.976467
    42  H   10.588704  10.258692   8.842410   8.384739   7.810456
    43  H    7.053359   6.786863   5.392039   4.888262   4.587548
    44  H   10.246802   9.503157   8.032661   7.409203   7.149666
    45  H    9.095674   8.114941   6.654923   5.754417   6.154871
    46  O    7.124342   6.078412   4.913803   3.553028   5.363989
    47  H    7.350743   6.150987   5.065753   3.782258   5.563037
    48  H    7.708256   6.747237   5.658465   4.277057   6.187677
    49  Mn   6.429438   5.609077   4.184656   3.011112   4.136444
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349576   0.000000
     8  C    7.016058   6.494078   0.000000
     9  C    6.785766   5.995972   1.553069   0.000000
    10  C    5.662698   4.817275   2.548110   1.502874   0.000000
    11  C    4.518843   3.534651   3.590261   2.634168   1.384890
    12  N    5.916700   5.164724   3.310993   2.562299   1.404231
    13  C    5.050601   4.294811   4.443639   3.699557   2.261836
    14  N    4.046034   3.102589   4.598483   3.760559   2.281117
    15  C    5.661368   6.282359   8.270311   8.510828   7.379025
    16  C    5.667981   6.171330   9.018761   9.007981   7.717296
    17  C    4.626696   4.925153   8.365348   8.144616   6.756019
    18  C    3.593033   3.729770   7.137858   6.872044   5.478310
    19  N    4.995746   5.113160   9.203449   8.773547   7.309225
    20  C    4.348793   4.171891   8.659516   8.055029   6.561119
    21  N    3.390497   3.128644   7.368046   6.821580   5.346966
    22  H    5.435231   5.641716   7.680570   7.863043   7.721107
    23  H    4.497140   4.539555   5.959598   6.147696   5.993224
    24  H    4.228634   4.764772   7.233610   7.541520   7.195102
    25  H    4.373993   4.120222   7.559266   7.250097   6.817068
    26  H    4.079910   4.342923   8.584207   8.444593   7.872640
    27  H    3.239639   2.182006   6.398044   5.671726   4.826631
    28  H    2.118977   3.186814   7.864917   7.920202   7.075274
    29  H    1.077658   2.165912   7.428231   7.277966   6.079918
    30  H    6.289929   5.898148   1.096058   2.199802   2.818661
    31  H    7.969201   7.444653   1.095403   2.183559   3.483672
    32  H    7.261533   6.833256   1.097415   2.210470   2.847484
    33  H    6.841804   5.975351   2.177924   1.095496   2.119701
    34  H    7.730949   6.883270   2.182976   1.098650   2.142732
    35  H    4.272607   3.226029   3.957218   3.062375   2.220070
    36  H    6.814747   6.132942   3.400995   2.851584   2.154333
    37  H    5.397821   4.765664   5.329637   4.677702   3.297760
    38  H    5.779721   6.224711   7.416067   7.677403   6.600250
    39  H    4.936514   5.726020   8.049340   8.354705   7.260103
    40  H    6.642453   7.334272   9.027298   9.376499   8.313884
    41  H    5.914964   6.567761   9.936163   9.939408   8.637636
    42  H    6.622764   6.997644   9.435082   9.382265   8.095500
    43  H    3.415914   3.615631   6.259434   6.160647   4.863837
    44  H    5.874231   6.033017  10.181462   9.742309   8.274336
    45  H    4.874477   4.535968   9.310073   8.562772   7.064637
    46  O    4.531091   3.253011   7.171886   6.025622   4.787315
    47  H    4.822974   3.615222   8.064137   6.919865   5.726693
    48  H    5.371019   4.064412   6.995331   5.709209   4.551865
    49  Mn   2.992695   1.969071   6.414390   5.622426   4.201949
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210163   0.000000
    13  C    2.214936   1.365456   0.000000
    14  N    1.408170   2.215097   1.350053   0.000000
    15  C    7.134200   6.578531   5.782823   6.138323   0.000000
    16  C    7.314467   6.850298   5.823734   6.120682   1.543639
    17  C    6.187935   5.970187   4.789777   4.914648   2.540425
    18  C    4.840972   4.833283   3.650410   3.614375   3.053405
    19  N    6.604528   6.542827   5.240100   5.245471   3.875184
    20  C    5.707390   5.943269   4.584736   4.356221   4.774763
    21  N    4.478411   4.832055   3.507058   3.163228   4.431230
    22  H    6.910675   8.770197   8.676344   7.582662  10.167995
    23  H    5.264923   7.038351   7.026119   6.007189   8.938994
    24  H    6.385284   8.034510   7.819227   6.822263   8.546555
    25  H    5.715285   7.838463   7.532060   6.257789   9.818559
    26  H    6.737543   8.722069   8.253833   7.019518   9.452826
    27  H    3.504422   5.645035   5.128841   3.784323   8.349984
    28  H    6.029053   7.536756   6.883685   5.886564   6.729890
    29  H    5.048859   6.102136   5.134316   4.346482   4.735125
    30  H    3.492521   3.688634   4.578330   4.503415   7.899208
    31  H    4.525604   4.287048   5.481025   5.623879   9.280519
    32  H    4.004563   3.128417   4.294142   4.737354   7.712824
    33  H    2.788583   3.413190   4.366105   4.118791   9.249156
    34  H    3.388970   2.794545   4.059968   4.359103   9.094017
    35  H    1.077976   3.266575   3.238127   2.180931   7.742638
    36  H    3.191863   1.014387   2.120467   3.189181   6.790912
    37  H    3.263272   2.168105   1.078266   2.167635   5.246365
    38  H    6.521650   5.720470   5.052632   5.583829   1.096924
    39  H    6.906097   6.650798   5.873306   6.017124   1.096885
    40  H    8.150086   7.479299   6.763258   7.188846   1.094551
    41  H    8.132307   7.844532   6.776361   6.941273   2.172730
    42  H    7.809581   7.081057   6.085550   6.570881   2.172976
    43  H    4.346452   4.295139   3.308220   3.310792   2.926130
    44  H    7.585818   7.457238   6.158074   6.212464   4.339108
    45  H    6.133901   6.510235   5.148080   4.819153   5.828169
    46  O    3.596265   5.001401   4.109800   3.072427   8.094604
    47  H    4.501370   5.978033   5.065874   4.014191   8.689797
    48  H    3.539715   4.761138   4.028615   3.165891   8.602744
    49  Mn   3.024339   4.155764   3.008339   1.984204   6.045477
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505297   0.000000
    18  C    2.638756   1.385235   0.000000
    19  N    2.563742   1.404662   2.209421   0.000000
    20  C    3.702264   2.262279   2.213030   1.365759   0.000000
    21  N    3.769247   2.286359   1.410312   2.218975   1.350957
    22  H   10.682586   9.874471   8.731010  10.412149   9.704545
    23  H    9.499525   8.667927   7.436577   9.285712   8.574832
    24  H    9.127074   8.445448   7.384813   9.097082   8.552045
    25  H    9.999868   8.916463   7.733099   9.161435   8.220231
    26  H    9.634176   8.684378   7.665670   8.951936   8.175178
    27  H    8.291559   7.002514   5.751628   7.082228   5.966188
    28  H    6.998959   6.259171   5.393323   6.755466   6.297146
    29  H    4.693986   3.754140   2.903764   4.218336   3.815806
    30  H    8.703750   8.061262   6.805084   8.945169   8.413421
    31  H   10.078509   9.454295   8.230480  10.298648   9.744099
    32  H    8.528942   8.012206   6.885690   8.931649   8.527306
    33  H    9.701874   8.748981   7.422011   9.300134   8.469859
    34  H    9.546047   8.700695   7.490924   9.281170   8.573438
    35  H    7.920951   6.750869   5.376972   7.112269   6.131881
    36  H    7.134143   6.407095   5.398354   7.038000   6.570737
    37  H    5.131628   4.146833   3.226437   4.552634   4.056970
    38  H    2.197479   2.828947   3.009332   4.188194   4.914376
    39  H    2.196939   2.825421   3.038800   4.156195   4.887357
    40  H    2.174192   3.476879   4.134614   4.712863   5.738229
    41  H    1.099711   2.137410   3.342854   2.834282   4.062340
    42  H    1.099705   2.138666   3.313037   2.877022   4.090689
    43  H    3.071472   2.222246   1.077706   3.266756   3.235520
    44  H    2.852843   2.155849   3.192148   1.014876   2.120561
    45  H    4.676102   3.295971   3.264181   2.162557   1.078863
    46  O    7.591118   6.112275   5.068727   5.740912   4.410241
    47  H    8.088562   6.590635   5.645596   6.068847   4.707686
    48  H    8.125173   6.668158   5.621008   6.313852   5.011474
    49  Mn   5.665906   4.240103   3.063862   4.185596   3.030952
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.621844   0.000000
    23  H    7.381469   1.772780   0.000000
    24  H    7.472105   1.766958   1.777685   0.000000
    25  H    7.248028   2.500295   2.543627   3.103711   0.000000
    26  H    7.318808   2.506555   3.099055   2.553842   1.756638
    27  H    4.986908   4.905007   3.926960   4.745649   2.818896
    28  H    5.433712   4.127450   3.750472   2.712897   3.860488
    29  H    2.975687   6.296719   5.367088   4.920163   5.416586
    30  H    7.080711   6.691342   4.973335   6.185257   6.746820
    31  H    8.452166   8.039052   6.398610   7.760479   8.085833
    32  H    7.275797   8.422764   6.683256   7.787179   8.338708
    33  H    7.232425   7.329918   5.697943   7.242804   6.652945
    34  H    7.413790   8.922542   7.223577   8.638283   8.241721
    35  H    4.911883   6.039021   4.466416   5.701936   4.731371
    36  H    5.537083   9.605499   7.851110   8.844610   8.792179
    37  H    3.180190   9.499650   7.885912   8.525537   8.335084
    38  H    4.388396  10.117286   8.751747   8.562260   9.761823
    39  H    4.390118   9.243921   8.101190   7.582394   9.023243
    40  H    5.495826  10.966111   9.780002   9.298022  10.764157
    41  H    4.326015  10.934220   9.892680   9.341188  10.281786
    42  H    4.320533  11.669528  10.422342  10.139849  10.923994
    43  H    2.179690   8.146629   6.762715   6.766715   7.378061
    44  H    3.192854  11.305259  10.235442   9.975608  10.032655
    45  H    2.173082  10.111670   9.058918   9.084706   8.416038
    46  O    3.831873   7.983565   6.852486   7.597537   5.870756
    47  H    4.331321   8.152791   7.200947   7.855476   5.886374
    48  H    4.438215   8.536683   7.328407   8.239794   6.448716
    49  Mn   2.013882   7.442161   6.162185   6.623829   5.775670
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.849453   0.000000
    28  H    2.859844   4.224531   0.000000
    29  H    4.959887   4.247684   2.566139   0.000000
    30  H    7.670622   5.849688   6.938662   6.735589   0.000000
    31  H    9.187366   7.152490   8.675944   8.427846   1.773699
    32  H    9.232307   7.045636   8.198085   7.522039   1.777299
    33  H    7.995751   5.260264   7.846313   7.474923   2.538293
    34  H    9.485577   6.541528   8.966546   8.179961   3.098089
    35  H    5.887213   2.648947   5.569828   5.000477   3.670977
    36  H    9.668662   6.653518   8.400448   6.920216   3.984765
    37  H    8.919990   5.880528   7.319156   5.281623   5.486534
    38  H    9.580894   8.168326   6.977000   4.982946   7.138964
    39  H    8.552677   7.796557   5.776924   4.004909   7.544535
    40  H   10.320345   9.403833   7.538196   5.693032   8.664123
    41  H    9.741626   8.735552   7.056203   4.871542   9.548712
    42  H   10.641085   9.060948   8.052957   5.689622   9.233602
    43  H    7.365518   5.558921   5.058572   2.830678   5.873911
    44  H    9.749787   7.980059   7.546072   5.062399   9.941939
    45  H    8.420896   6.084964   6.815917   4.483441   9.097902
    46  O    6.695801   3.100753   6.359247   5.054923   7.029605
    47  H    6.641178   3.302216   6.531008   5.369646   7.876013
    48  H    7.438366   3.683146   7.194409   5.891448   6.996472
    49  Mn   6.239992   3.195558   5.059338   3.262921   6.126340
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768937   0.000000
    33  H    2.499947   3.101273   0.000000
    34  H    2.503462   2.555410   1.756418   0.000000
    35  H    4.772152   4.583191   2.832017   3.920842   0.000000
    36  H    4.270307   2.955101   3.848076   2.773365   4.223853
    37  H    6.365470   5.019725   5.406738   4.928662   4.247697
    38  H    8.414550   6.787125   8.484491   8.195984   7.226708
    39  H    9.047672   7.593556   9.005856   9.048805   7.386517
    40  H    9.997227   8.397019  10.152930   9.931599   8.771063
    41  H   10.995028   9.488265  10.581448  10.526616   8.650388
    42  H   10.485042   8.862819  10.144484   9.810562   8.512782
    43  H    7.341794   5.985294   6.745476   6.839232   4.899954
    44  H   11.275947   9.877383  10.281306  10.213417   8.096227
    45  H   10.376321   9.249143   8.896239   9.039044   6.482094
    46  O    8.052213   7.558786   5.918716   6.516304   3.493516
    47  H    8.921346   8.490697   6.733804   7.420463   4.268228
    48  H    7.821746   7.391664   5.592630   6.056779   3.539713
    49  Mn   7.430854   6.601773   5.789007   6.273885   3.206014
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565934   0.000000
    38  H    5.836733   4.518462   0.000000
    39  H    6.978295   5.514135   1.783728   0.000000
    40  H    7.600121   6.196404   1.766891   1.768072   0.000000
    41  H    8.179978   6.121043   3.094329   2.537215   2.490662
    42  H    7.241740   5.251575   2.536611   3.094189   2.491785
    43  H    4.847979   3.089753   2.659123   2.744009   4.007301
    44  H    7.902092   5.401694   4.767111   4.720408   5.010736
    45  H    7.167474   4.662140   5.978630   5.940523   6.765025
    46  O    5.917046   4.503096   7.840917   7.918797   9.185285
    47  H    6.893339   5.403038   8.530960   8.479140   9.774798
    48  H    5.611162   4.460002   8.244717   8.504484   9.685628
    49  Mn   5.078207   3.277576   5.826218   5.826897   7.139652
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759529   0.000000
    43  H    3.849286   3.787125   0.000000
    44  H    2.864049   2.936741   4.225446   0.000000
    45  H    4.935808   4.977397   4.248741   2.556033   0.000000
    46  O    8.139954   8.061339   5.315619   6.509274   4.171163
    47  H    8.535487   8.582371   5.988172   6.753224   4.286172
    48  H    8.756190   8.503675   5.819162   7.068459   4.762370
    49  Mn   6.247445   6.243049   3.242430   5.105055   3.298427
                   46         47         48         49
    46  O    0.000000
    47  H    0.977166   0.000000
    48  H    0.987234   1.621976   0.000000
    49  Mn   2.099360   2.767772   2.763041   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.288136   -3.049516   -1.931080
      2          6           0        3.701726   -3.482641   -0.559489
      3          6           0        2.385684   -2.824258   -0.257019
      4          6           0        2.010791   -1.880832    0.683010
      5          7           0        1.217842   -3.075843   -0.997974
      6          6           0        0.200375   -2.302888   -0.522729
      7          7           0        0.656257   -1.542042    0.494444
      8          6           0        3.171170    3.854777   -2.098355
      9          6           0        3.056916    3.852279   -0.549497
     10          6           0        1.861601    3.090036   -0.050658
     11          6           0        1.741605    1.821851    0.492693
     12          7           0        0.549320    3.587934   -0.094017
     13          6           0       -0.313354    2.640246    0.377313
     14          7           0        0.382975    1.539346    0.731979
     15          6           0       -4.153139    0.166081   -3.168895
     16          6           0       -4.886479   -0.189293   -1.857887
     17          6           0       -3.959010   -0.282400   -0.675918
     18          6           0       -2.599139   -0.050801   -0.549482
     19          7           0       -4.378548   -0.657975    0.610942
     20          6           0       -3.306294   -0.660772    1.456851
     21          7           0       -2.196817   -0.290490    0.780806
     22          1           0        5.255035   -3.537694   -2.093522
     23          1           0        4.444791   -1.965729   -1.970320
     24          1           0        3.633828   -3.333099   -2.765808
     25          1           0        4.407329   -3.227266    0.238109
     26          1           0        3.588672   -4.575542   -0.535022
     27          1           0        2.609769   -1.432520    1.460336
     28          1           0        1.145686   -3.737451   -1.763082
     29          1           0       -0.805439   -2.305750   -0.909612
     30          1           0        3.250776    2.834114   -2.489828
     31          1           0        4.066313    4.406896   -2.404611
     32          1           0        2.306606    4.337676   -2.571279
     33          1           0        3.957289    3.400846   -0.118629
     34          1           0        3.022342    4.886468   -0.180323
     35          1           0        2.515598    1.089357    0.655233
     36          1           0        0.285266    4.510595   -0.422580
     37          1           0       -1.381929    2.765540    0.448777
     38          1           0       -3.657875    1.142488   -3.101191
     39          1           0       -3.404771   -0.592488   -3.429037
     40          1           0       -4.871054    0.218389   -3.993459
     41          1           0       -5.413885   -1.146283   -1.981892
     42          1           0       -5.660725    0.565031   -1.655671
     43          1           0       -1.901226    0.274324   -1.303578
     44          1           0       -5.330357   -0.896531    0.870024
     45          1           0       -3.363488   -0.921229    2.502239
     46          8           0        0.615808   -0.019908    3.369084
     47          1           0        0.640736   -0.747234    4.021180
     48          1           0        0.872574    0.839956    3.780587
     49         25           0       -0.318363   -0.153253    1.493755
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2080079      0.1581560      0.1244783
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2123.0637189979 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13185 LenP2D=   52055.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.60D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.001985   -0.002425    0.002890 Ang=   0.49 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1033 S= 0.6633
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35619243     A.U. after   67 cycles
            NFock= 67  Conv=0.66D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0847 S= 0.6553
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0847,   after     0.7574
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13185 LenP2D=   52055.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000237952   -0.000218065    0.000067941
      3        6           0.000563536   -0.002141743   -0.000153255
      4        6          -0.001006437    0.002975402    0.001544713
      5        7          -0.000468674    0.000727769   -0.001270393
      6        6          -0.000400611    0.001586963    0.001121619
      7        7           0.002585956   -0.001777755   -0.004720770
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000048647    0.000328733    0.000067081
     10        6          -0.000525396    0.001526926   -0.003226932
     11        6           0.000297180   -0.002410428    0.004930108
     12        7          -0.000285197   -0.001604256    0.000474153
     13        6           0.000287170   -0.000154385    0.000904093
     14        7           0.001955461   -0.000785937   -0.004906370
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000188706    0.000108122   -0.000073136
     17        6           0.000484436    0.000583103   -0.000135608
     18        6          -0.001015546    0.000268781    0.000496528
     19        7          -0.001020364   -0.000832490    0.000422356
     20        6           0.001050298    0.000512680    0.000423966
     21        7          -0.000683337   -0.000109092    0.000010133
     22        1           0.000212035    0.000031228   -0.000162739
     23        1          -0.000061698    0.000295283    0.000111712
     24        1          -0.000049359    0.000055142   -0.000086953
     25        1          -0.000085960    0.000066907   -0.000111054
     26        1           0.000026442    0.000140113    0.000052616
     27        1          -0.000236864   -0.000371820    0.000701153
     28        1           0.000147025   -0.000253839    0.000217821
     29        1          -0.000260972   -0.000056505    0.000183266
     30        1          -0.000021489   -0.000074583    0.000116241
     31        1           0.000146679   -0.000122640   -0.000203049
     32        1          -0.000014793   -0.000047057   -0.000053328
     33        1          -0.000054346   -0.000025640    0.000083522
     34        1           0.000036309   -0.000010227    0.000068974
     35        1          -0.000114473    0.000909903   -0.000525132
     36        1           0.000067542    0.000155913    0.000185316
     37        1          -0.000128624    0.000160549    0.000249530
     38        1          -0.000049234    0.000093241    0.000017542
     39        1          -0.000080965   -0.000057074    0.000057564
     40        1          -0.000066344   -0.000019496   -0.000133736
     41        1          -0.000088439    0.000007735   -0.000069981
     42        1          -0.000067368    0.000044761   -0.000018993
     43        1           0.000199909   -0.000351602    0.000117691
     44        1           0.000154323   -0.000089716   -0.000061364
     45        1           0.000093061    0.000096190   -0.000066095
     46        8           0.003561182    0.006034454    0.000575898
     47        1          -0.003044876   -0.000050361   -0.001342891
     48        1           0.000327258   -0.007753706    0.003970561
     49       25          -0.002603176    0.002861462   -0.000072542
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007753706 RMS     0.001408544

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008559605 RMS     0.000777637
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4
 DE= -1.34D-03 DEPred=-1.13D-03 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 7.47D-01 DXNew= 1.4270D+00 2.2414D+00
 Trust test= 1.19D+00 RLast= 7.47D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00198   0.00230   0.00230   0.00230   0.00724
     Eigenvalues ---    0.00749   0.00860   0.01013   0.01364   0.01401
     Eigenvalues ---    0.01526   0.01734   0.01813   0.01868   0.01885
     Eigenvalues ---    0.01886   0.01899   0.01918   0.01951   0.02008
     Eigenvalues ---    0.02086   0.02114   0.02131   0.02217   0.02270
     Eigenvalues ---    0.02272   0.02295   0.02394   0.02574   0.03282
     Eigenvalues ---    0.03726   0.03938   0.04017   0.04094   0.04726
     Eigenvalues ---    0.05269   0.05308   0.05311   0.05333   0.05361
     Eigenvalues ---    0.05446   0.05544   0.05549   0.05569   0.06949
     Eigenvalues ---    0.09433   0.09436   0.09473   0.11092   0.11740
     Eigenvalues ---    0.12855   0.12884   0.12908   0.13185   0.14680
     Eigenvalues ---    0.15802   0.15882   0.15923   0.15990   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16021
     Eigenvalues ---    0.16065   0.16388   0.19335   0.20849   0.22109
     Eigenvalues ---    0.22728   0.22758   0.22806   0.23043   0.23238
     Eigenvalues ---    0.23542   0.23570   0.23880   0.24786   0.24961
     Eigenvalues ---    0.24998   0.27311   0.27316   0.28187   0.31745
     Eigenvalues ---    0.31882   0.31996   0.33736   0.33747   0.33872
     Eigenvalues ---    0.33875   0.33965   0.33973   0.33978   0.33991
     Eigenvalues ---    0.34071   0.34120   0.34190   0.34197   0.34248
     Eigenvalues ---    0.34271   0.34331   0.36158   0.36202   0.36338
     Eigenvalues ---    0.36340   0.36357   0.36427   0.38864   0.39307
     Eigenvalues ---    0.39904   0.42762   0.42874   0.43134   0.45042
     Eigenvalues ---    0.45115   0.45145   0.45153   0.45215   0.45284
     Eigenvalues ---    0.50253   0.50513   0.50751   0.51422   0.53272
     Eigenvalues ---    0.53407   0.53580   0.555041000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-4.21598990D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.72590    0.00735    0.00062    0.26613
 Iteration  1 RMS(Cart)=  0.04415529 RMS(Int)=  0.00237996
 Iteration  2 RMS(Cart)=  0.00250060 RMS(Int)=  0.00034665
 Iteration  3 RMS(Cart)=  0.00002225 RMS(Int)=  0.00034584
 New curvilinear step failed, DQL= 3.46D-06 SP=-2.54D-04.
 ITry= 1 IFail=1 DXMaxC= 4.16D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03677141 RMS(Int)=  0.00156485
 Iteration  2 RMS(Cart)=  0.00175972 RMS(Int)=  0.00035290
 Iteration  3 RMS(Cart)=  0.00000209 RMS(Int)=  0.00035290
 Iteration  4 RMS(Cart)=  0.00000055 RMS(Int)=  0.00035290
 ITry= 2 IFail=0 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00011   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00007   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00021   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00005   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00017   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00043   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00013   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00004   0.00000   0.00000   0.00000   5.93903
    R1        2.93531  -0.00010   0.00034  -0.00085  -0.00064   2.93467
    R2        2.06975  -0.00022  -0.00026  -0.00033  -0.00072   2.06902
    R3        2.07067   0.00030   0.00038   0.00037   0.00111   2.07178
    R4        2.07467  -0.00011  -0.00024  -0.00014  -0.00049   2.07418
    R5        2.83895  -0.00007  -0.00004   0.00020   0.00031   2.83925
    R6        2.06945   0.00015   0.00014   0.00035   0.00046   2.06991
    R7        2.07682  -0.00014  -0.00036  -0.00006  -0.00041   2.07641
    R8        2.61456   0.00024   0.00041   0.00082   0.00150   2.61606
    R9        2.65650  -0.00080  -0.00160  -0.00094  -0.00249   2.65402
   R10        2.66250   0.00066   0.00185   0.00029   0.00228   2.66478
   R11        2.03880  -0.00055  -0.00091  -0.00036  -0.00123   2.03756
   R12        2.57624  -0.00016  -0.00066   0.00083  -0.00002   2.57622
   R13        1.91630   0.00034   0.00047   0.00030   0.00074   1.91704
   R14        2.55033  -0.00033  -0.00038   0.00041  -0.00004   2.55029
   R15        2.03648  -0.00017  -0.00062   0.00007  -0.00055   2.03593
   R16        3.72101  -0.00236  -0.00622  -0.00500  -0.01043   3.71057
   R17        2.93487   0.00004   0.00047  -0.00025   0.00021   2.93509
   R18        2.07125   0.00011   0.00000   0.00040   0.00089   2.07214
   R19        2.07001  -0.00024  -0.00023  -0.00041  -0.00106   2.06895
   R20        2.07381  -0.00005  -0.00004  -0.00014  -0.00022   2.07359
   R21        2.84002   0.00021  -0.00017   0.00070   0.00092   2.84094
   R22        2.07019   0.00002  -0.00002   0.00004   0.00002   2.07020
   R23        2.07615  -0.00003  -0.00019   0.00000  -0.00019   2.07596
   R24        2.61706  -0.00041  -0.00048   0.00040   0.00044   2.61751
   R25        2.65361  -0.00028  -0.00041  -0.00077  -0.00114   2.65247
   R26        2.66106   0.00056   0.00151  -0.00098   0.00102   2.66207
   R27        2.03708  -0.00042   0.00015  -0.00190  -0.00156   2.03552
   R28        2.58034  -0.00017  -0.00096   0.00047  -0.00060   2.57974
   R29        1.91691   0.00022   0.00029   0.00016   0.00044   1.91735
   R30        2.55123  -0.00007  -0.00046   0.00157   0.00095   2.55218
   R31        2.03763  -0.00013  -0.00056   0.00020  -0.00038   2.03725
   R32        3.74960  -0.00300  -0.01437  -0.00080  -0.01454   3.73507
   R33        2.91706  -0.00016   0.00000  -0.00085  -0.00100   2.91605
   R34        2.07289   0.00010   0.00015   0.00017   0.00056   2.07345
   R35        2.07281   0.00011   0.00029  -0.00001   0.00030   2.07311
   R36        2.06840  -0.00015  -0.00017  -0.00022  -0.00052   2.06788
   R37        2.84460   0.00002  -0.00010  -0.00017  -0.00010   2.84450
   R38        2.07815  -0.00005  -0.00015   0.00012  -0.00004   2.07811
   R39        2.07814  -0.00002  -0.00010   0.00014   0.00003   2.07817
   R40        2.61771   0.00057   0.00014   0.00109   0.00150   2.61922
   R41        2.65443  -0.00042  -0.00129   0.00029  -0.00115   2.65328
   R42        2.66510   0.00075   0.00198  -0.00014   0.00212   2.66722
   R43        2.03657  -0.00016  -0.00027  -0.00025  -0.00049   2.03607
   R44        2.58091  -0.00065   0.00029  -0.00207  -0.00178   2.57913
   R45        1.91784   0.00018   0.00016   0.00021   0.00035   1.91819
   R46        2.55294   0.00023  -0.00176   0.00287   0.00081   2.55374
   R47        2.03876   0.00005  -0.00011   0.00034   0.00020   2.03895
   R48        3.80569  -0.00006   0.00675  -0.00856  -0.00073   3.80496
   R49        1.84658   0.00106   0.00135   0.00185   0.00301   1.84959
   R50        1.86560  -0.00856  -0.00849  -0.00418  -0.01225   1.85335
   R51        3.96722  -0.00339  -0.00134  -0.03597  -0.03371   3.93350
    A1        1.91767  -0.00024  -0.00074  -0.00074  -0.00125   1.91642
    A2        1.94056   0.00019   0.00032   0.00089   0.00097   1.94153
    A3        1.95449   0.00001  -0.00032   0.00038   0.00016   1.95465
    A4        1.88528   0.00003   0.00007   0.00007  -0.00002   1.88527
    A5        1.87364   0.00009   0.00062  -0.00040   0.00045   1.87409
    A6        1.88963  -0.00007   0.00008  -0.00024  -0.00032   1.88931
    A7        1.96741  -0.00038  -0.00160   0.00205   0.00078   1.96819
    A8        1.91225   0.00003   0.00051  -0.00144  -0.00072   1.91153
    A9        1.91324   0.00016  -0.00026   0.00125   0.00047   1.91371
   A10        1.89188   0.00012   0.00113  -0.00199  -0.00081   1.89108
   A11        1.91901   0.00010   0.00009  -0.00040  -0.00040   1.91861
   A12        1.85664  -0.00002   0.00025   0.00039   0.00065   1.85729
   A13        2.30904  -0.00024   0.00010  -0.00198  -0.00129   2.30776
   A14        2.14504   0.00046   0.00034   0.00207   0.00188   2.14692
   A15        1.82869  -0.00023  -0.00077  -0.00026  -0.00105   1.82765
   A16        1.91084   0.00003   0.00072   0.00134   0.00182   1.91266
   A17        2.24264  -0.00061  -0.00365  -0.00222  -0.00553   2.23711
   A18        2.12970   0.00057   0.00279   0.00087   0.00370   2.13340
   A19        1.91220   0.00048   0.00098  -0.00028   0.00074   1.91294
   A20        2.18164  -0.00012   0.00005   0.00027   0.00029   2.18193
   A21        2.18932  -0.00035  -0.00109   0.00009  -0.00101   2.18831
   A22        1.90739   0.00006   0.00078   0.00129   0.00207   1.90946
   A23        2.17721  -0.00027  -0.00214  -0.00067  -0.00266   2.17454
   A24        2.19858   0.00021   0.00109  -0.00064   0.00060   2.19918
   A25        1.86509  -0.00030  -0.00156  -0.00154  -0.00306   1.86203
   A26        2.18649   0.00035  -0.01092   0.01630   0.00477   2.19126
   A27        2.23056  -0.00008   0.01071  -0.01468  -0.00278   2.22778
   A28        1.93911   0.00016   0.00050  -0.00009   0.00013   1.93924
   A29        1.91745  -0.00022  -0.00077  -0.00020  -0.00069   1.91676
   A30        1.95253  -0.00003   0.00001  -0.00016  -0.00009   1.95243
   A31        1.88615   0.00002  -0.00004   0.00014   0.00004   1.88619
   A32        1.88922  -0.00004   0.00031  -0.00032  -0.00030   1.88892
   A33        1.87708   0.00012  -0.00001   0.00068   0.00094   1.87802
   A34        1.97181   0.00000  -0.00188   0.00227   0.00136   1.97317
   A35        1.90969  -0.00018  -0.00002  -0.00125  -0.00126   1.90843
   A36        1.91337   0.00007   0.00030  -0.00002  -0.00037   1.91300
   A37        1.89034   0.00007   0.00113  -0.00144  -0.00048   1.88986
   A38        1.91864   0.00000   0.00030  -0.00021  -0.00021   1.91843
   A39        1.85626   0.00004   0.00031   0.00053   0.00092   1.85719
   A40        2.29641   0.00006   0.00184  -0.00214   0.00052   2.29692
   A41        2.15698   0.00031  -0.00135   0.00111  -0.00072   2.15626
   A42        1.82950  -0.00038  -0.00100   0.00075  -0.00056   1.82894
   A43        1.91132   0.00027   0.00079   0.00092   0.00128   1.91260
   A44        2.23851  -0.00060  -0.00393   0.00263  -0.00167   2.23684
   A45        2.13034   0.00043   0.00394  -0.00090   0.00301   2.13335
   A46        1.91099   0.00063   0.00116  -0.00042   0.00077   1.91176
   A47        2.18435  -0.00032  -0.00057   0.00009  -0.00050   2.18385
   A48        2.18785  -0.00031  -0.00065   0.00031  -0.00039   2.18746
   A49        1.90792  -0.00031   0.00017   0.00055   0.00078   1.90870
   A50        2.17528  -0.00010  -0.00045  -0.00225  -0.00244   2.17284
   A51        2.19998   0.00041   0.00009   0.00169   0.00165   2.20163
   A52        1.86439  -0.00017  -0.00095  -0.00066  -0.00167   1.86272
   A53        2.18634  -0.00076  -0.00374   0.00231  -0.00034   2.18599
   A54        2.23212   0.00095   0.00436  -0.00189   0.00228   2.23439
   A55        1.94658   0.00004   0.00030  -0.00006   0.00018   1.94676
   A56        1.94587   0.00006   0.00019   0.00030   0.00053   1.94639
   A57        1.91687  -0.00007  -0.00024  -0.00054  -0.00056   1.91631
   A58        1.89883  -0.00003   0.00037  -0.00059  -0.00035   1.89848
   A59        1.87559   0.00001  -0.00008   0.00025   0.00008   1.87567
   A60        1.87746   0.00000  -0.00058   0.00066   0.00011   1.87758
   A61        1.96970   0.00056   0.00031   0.00211   0.00270   1.97240
   A62        1.90965  -0.00015  -0.00013  -0.00007  -0.00046   1.90919
   A63        1.90999  -0.00013  -0.00002  -0.00045  -0.00048   1.90951
   A64        1.90732  -0.00023  -0.00009  -0.00130  -0.00139   1.90593
   A65        1.90904  -0.00019  -0.00020  -0.00086  -0.00112   1.90793
   A66        1.85459   0.00011   0.00013   0.00048   0.00062   1.85520
   A67        2.29988   0.00085  -0.00015   0.00411   0.00416   2.30404
   A68        2.15540  -0.00084   0.00041  -0.00448  -0.00420   2.15120
   A69        1.82791   0.00000  -0.00026   0.00036   0.00003   1.82794
   A70        1.91530  -0.00034   0.00024  -0.00100  -0.00084   1.91446
   A71        2.24248  -0.00006  -0.00247   0.00159  -0.00095   2.24154
   A72        2.12534   0.00040   0.00219  -0.00060   0.00174   2.12708
   A73        1.91079   0.00040   0.00012   0.00105   0.00108   1.91187
   A74        2.18565  -0.00017   0.00056  -0.00110  -0.00049   2.18516
   A75        2.18672  -0.00023  -0.00067   0.00014  -0.00060   2.18612
   A76        1.91161   0.00012   0.00105  -0.00088   0.00040   1.91202
   A77        2.16400  -0.00012  -0.00084   0.00063  -0.00035   2.16366
   A78        2.20756   0.00001  -0.00021   0.00025  -0.00006   2.20751
   A79        1.85910  -0.00017  -0.00113   0.00065  -0.00063   1.85847
   A80        2.19992  -0.00056  -0.01927   0.02241   0.00191   2.20183
   A81        2.22376   0.00073   0.02005  -0.02262  -0.00113   2.22263
   A82        1.94281  -0.00150  -0.00906   0.01223   0.00237   1.94518
   A83        2.16542   0.00281   0.01445   0.01028   0.02411   2.18953
   A84        2.14528  -0.00080   0.00027   0.00095   0.00154   2.14682
   A85        1.80478   0.00075   0.01128  -0.00952   0.00455   1.80933
   A86        1.80694   0.00001  -0.00328   0.00370  -0.00018   1.80675
   A87        1.85240  -0.00210   0.00613  -0.03191  -0.02115   1.83125
   A88        1.82545  -0.00093  -0.00888   0.00542  -0.00407   1.82138
   A89        1.70266  -0.00035   0.02490  -0.03455  -0.00679   1.69588
   A90        2.39738   0.00248  -0.02161   0.05209   0.02518   2.42256
    D1        3.11909  -0.00001   0.00159  -0.00131   0.00032   3.11940
    D2        1.01083   0.00007   0.00085   0.00087   0.00133   1.01216
    D3       -1.02044  -0.00002   0.00041   0.00051   0.00068  -1.01976
    D4        1.03290   0.00000   0.00178  -0.00148   0.00053   1.03344
    D5       -1.07535   0.00007   0.00105   0.00070   0.00155  -1.07381
    D6       -3.10662  -0.00001   0.00061   0.00034   0.00090  -3.10572
    D7       -1.08359  -0.00005   0.00168  -0.00207   0.00015  -1.08344
    D8        3.09134   0.00003   0.00094   0.00011   0.00116   3.09250
    D9        1.06007  -0.00006   0.00050  -0.00024   0.00052   1.06058
   D10       -1.94933   0.00034   0.02591  -0.01049   0.01605  -1.93328
   D11        1.15652  -0.00008   0.01631  -0.01778  -0.00001   1.15651
   D12        0.17053   0.00021   0.02630  -0.01237   0.01508   0.18561
   D13       -3.00681  -0.00020   0.01670  -0.01965  -0.00098  -3.00779
   D14        2.19343   0.00031   0.02729  -0.01325   0.01519   2.20862
   D15       -0.98391  -0.00011   0.01769  -0.02053  -0.00087  -0.98478
   D16        3.08451   0.00037  -0.00129   0.00513   0.00379   3.08831
   D17       -0.05371  -0.00016  -0.01127   0.00707  -0.00479  -0.05850
   D18       -0.02604   0.00072   0.00702   0.01141   0.01767  -0.00838
   D19        3.11891   0.00019  -0.00296   0.01335   0.00909   3.12800
   D20       -3.10423   0.00018   0.00549   0.00278   0.00768  -3.09655
   D21        0.04548   0.00006   0.00936  -0.00741   0.00264   0.04811
   D22        0.01002  -0.00014  -0.00184  -0.00284  -0.00463   0.00539
   D23       -3.12346  -0.00026   0.00203  -0.01303  -0.00968  -3.13313
   D24        0.03295  -0.00105  -0.00974  -0.01603  -0.02452   0.00843
   D25       -3.06276  -0.00028   0.01036  -0.01705  -0.00489  -3.06765
   D26       -3.11175  -0.00056  -0.00038  -0.01783  -0.01657  -3.12832
   D27        0.07573   0.00021   0.01972  -0.01885   0.00306   0.07879
   D28        0.01039  -0.00051  -0.00425  -0.00717  -0.01068  -0.00029
   D29       -3.13454  -0.00007   0.00901  -0.01588  -0.00481  -3.13935
   D30       -3.13936  -0.00038  -0.00813   0.00308  -0.00560   3.13822
   D31       -0.00111   0.00006   0.00514  -0.00564   0.00027  -0.00084
   D32       -0.02616   0.00094   0.00845   0.01403   0.02127  -0.00489
   D33        3.06802   0.00017  -0.01439   0.01617   0.00136   3.06938
   D34        3.11882   0.00050  -0.00512   0.02288   0.01531   3.13413
   D35       -0.07018  -0.00028  -0.02796   0.02502  -0.00461  -0.07479
   D36        1.29374  -0.00080   0.05593  -0.10758  -0.04110   1.25264
   D37       -3.08900  -0.00155   0.04888  -0.10368  -0.04403  -3.13303
   D38       -0.48829  -0.00004   0.02189  -0.05703  -0.02885  -0.51714
   D39       -1.79227   0.00013   0.08168  -0.10943  -0.01739  -1.80967
   D40        0.10817  -0.00062   0.07464  -0.10553  -0.02033   0.08785
   D41        2.70888   0.00089   0.04764  -0.05888  -0.00515   2.70374
   D42       -1.03767   0.00001  -0.00094  -0.00059  -0.00142  -1.03909
   D43        1.06975  -0.00003  -0.00076  -0.00180  -0.00202   1.06773
   D44        3.09917  -0.00004  -0.00022  -0.00189  -0.00184   3.09734
   D45       -3.12387   0.00003  -0.00070  -0.00057  -0.00111  -3.12498
   D46       -1.01645  -0.00002  -0.00052  -0.00178  -0.00171  -1.01816
   D47        1.01297  -0.00003   0.00001  -0.00187  -0.00152   1.01145
   D48        1.07590   0.00005  -0.00019  -0.00118  -0.00177   1.07413
   D49       -3.09987   0.00001  -0.00001  -0.00239  -0.00237  -3.10224
   D50       -1.07044   0.00000   0.00052  -0.00248  -0.00218  -1.07263
   D51        1.77563  -0.00049  -0.00125  -0.03143  -0.02899   1.74664
   D52       -1.33584   0.00010   0.01289  -0.01676  -0.00190  -1.33774
   D53       -0.34276  -0.00031  -0.00079  -0.03030  -0.02795  -0.37071
   D54        2.82896   0.00028   0.01335  -0.01564  -0.00085   2.82810
   D55       -2.36414  -0.00039  -0.00197  -0.03001  -0.02866  -2.39280
   D56        0.80758   0.00019   0.01218  -0.01534  -0.00157   0.80601
   D57       -3.08227  -0.00078   0.00206  -0.01931  -0.01600  -3.09827
   D58       -0.02374   0.00064   0.02213   0.01692   0.03733   0.01359
   D59        0.03336  -0.00127  -0.01017  -0.03194  -0.03935  -0.00599
   D60        3.09189   0.00014   0.00990   0.00429   0.01397   3.10586
   D61        3.09594   0.00039  -0.00489   0.01665   0.01051   3.10645
   D62       -0.04855   0.00004  -0.00996   0.00842  -0.00223  -0.05078
   D63       -0.02234   0.00085   0.00593   0.02805   0.03144   0.00910
   D64        3.11636   0.00049   0.00086   0.01982   0.01870   3.13506
   D65       -0.03267   0.00125   0.01083   0.02469   0.03348   0.00081
   D66        3.13509   0.00066  -0.01140   0.03405   0.01978  -3.12832
   D67       -3.09732   0.00000  -0.00771  -0.00906  -0.01583  -3.11315
   D68        0.07045  -0.00059  -0.02995   0.00029  -0.02953   0.04091
   D69        0.00265  -0.00009   0.00067  -0.01366  -0.01165  -0.00900
   D70       -3.13841  -0.00028  -0.00983   0.00241  -0.00802   3.13676
   D71       -3.13604   0.00026   0.00575  -0.00541   0.00112  -3.13492
   D72        0.00609   0.00008  -0.00475   0.01066   0.00475   0.01084
   D73        0.01805  -0.00070  -0.00692  -0.00652  -0.01304   0.00500
   D74        3.13256  -0.00013   0.01644  -0.01611   0.00111   3.13367
   D75       -3.12409  -0.00051   0.00377  -0.02288  -0.01675  -3.14084
   D76       -0.00957   0.00006   0.02713  -0.03247  -0.00260  -0.01218
   D77       -0.79502   0.00096  -0.05420   0.09149   0.02813  -0.76688
   D78       -2.68160   0.00100  -0.05133   0.08900   0.02811  -2.65349
   D79        1.10130  -0.00118  -0.03572   0.04561   0.00488   1.10617
   D80        2.37833   0.00028  -0.08143   0.10280   0.01154   2.38987
   D81        0.49174   0.00032  -0.07856   0.10031   0.01152   0.50326
   D82       -2.00855  -0.00187  -0.06295   0.05691  -0.01171  -2.02026
   D83       -1.06656  -0.00004   0.00139  -0.00154   0.00003  -1.06653
   D84        3.08899  -0.00001   0.00140  -0.00126   0.00030   3.08930
   D85        1.06352   0.00001   0.00132  -0.00154   0.00009   1.06361
   D86        1.05995  -0.00001   0.00221  -0.00213   0.00008   1.06003
   D87       -1.06768   0.00001   0.00222  -0.00185   0.00035  -1.06733
   D88       -3.09315   0.00004   0.00214  -0.00213   0.00014  -3.09301
   D89        3.13923  -0.00002   0.00146  -0.00146   0.00018   3.13941
   D90        1.01160   0.00000   0.00147  -0.00118   0.00046   1.01206
   D91       -1.01388   0.00002   0.00139  -0.00146   0.00025  -1.01362
   D92        0.05765  -0.00002  -0.00525   0.00705   0.00122   0.05887
   D93       -3.08368   0.00013  -0.00542   0.01320   0.00668  -3.07699
   D94        2.18660   0.00001  -0.00528   0.00745   0.00146   2.18806
   D95       -0.95473   0.00016  -0.00545   0.01361   0.00692  -0.94780
   D96       -2.07297  -0.00009  -0.00528   0.00681   0.00080  -2.07217
   D97        1.06889   0.00006  -0.00546   0.01297   0.00626   1.07515
   D98       -3.13295  -0.00014  -0.00209  -0.00866  -0.00973   3.14051
   D99        0.02114  -0.00013   0.00081  -0.00709  -0.00563   0.01551
   D100       0.00841  -0.00027  -0.00194  -0.01397  -0.01445  -0.00604
   D101      -3.12069  -0.00026   0.00097  -0.01240  -0.01035  -3.13104
   D102       3.13078   0.00025   0.00317   0.01149   0.01342  -3.13898
   D103      -0.00399  -0.00002   0.00039  -0.00199  -0.00147  -0.00546
   D104      -0.01060   0.00037   0.00303   0.01624   0.01761   0.00701
   D105       3.13781   0.00009   0.00026   0.00275   0.00273   3.14054
   D106      -0.00327   0.00007   0.00017   0.00678   0.00622   0.00296
   D107       3.10967   0.00008  -0.00723   0.02213   0.01203   3.12170
   D108       3.12682   0.00006  -0.00258   0.00535   0.00242   3.12924
   D109      -0.04343   0.00007  -0.00998   0.02070   0.00823  -0.03520
   D110       0.00903  -0.00034  -0.00307  -0.01272  -0.01450  -0.00547
   D111      -3.13440  -0.00021  -0.00333  -0.00996  -0.01236   3.13643
   D112      -3.13938  -0.00007  -0.00030   0.00077   0.00040  -3.13899
   D113       0.00037   0.00007  -0.00056   0.00354   0.00254   0.00291
   D114      -0.00355   0.00017   0.00177   0.00369   0.00510   0.00155
   D115      -3.11597   0.00019   0.01109  -0.01292  -0.00086  -3.11683
   D116       3.13994   0.00003   0.00204   0.00084   0.00289  -3.14035
   D117       0.02752   0.00005   0.01136  -0.01577  -0.00308   0.02444
   D118      -1.10181  -0.00034   0.02339  -0.03821  -0.01176  -1.11358
   D119       0.78318   0.00016   0.03154  -0.04543  -0.00825   0.77493
   D120       2.85835   0.00050   0.04268  -0.05090  -0.00292   2.85543
   D121       2.00519  -0.00035   0.01327  -0.01907  -0.00473   2.00046
   D122      -2.39300   0.00015   0.02143  -0.02629  -0.00122  -2.39422
   D123      -0.31784   0.00049   0.03257  -0.03175   0.00412  -0.31372
   D124      -1.10892   0.00134  -0.14115   0.35068   0.17503  -0.93390
   D125      -2.96544   0.00112  -0.16468   0.37971   0.17699  -2.78845
   D126       1.20106   0.00114  -0.16438   0.37481   0.17242   1.37348
   D127       2.31475  -0.00081  -0.25603   0.23952  -0.03988   2.27488
   D128       0.45824  -0.00102  -0.27956   0.26855  -0.03791   0.42032
   D129      -1.65844  -0.00100  -0.27926   0.26365  -0.04249  -1.70093
         Item               Value     Threshold  Converged?
 Maximum Force            0.008560     0.000450     NO 
 RMS     Force            0.000790     0.000300     NO 
 Maximum Displacement     0.354470     0.001800     NO 
 RMS     Displacement     0.037023     0.001200     NO 
 Predicted change in Energy=-8.768554D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.909793   -3.330606    0.356817
      3          6           0       -2.561904   -2.731224    0.071610
      4          6           0       -2.143703   -1.769669   -0.832257
      5          7           0       -1.408325   -3.059872    0.802165
      6          6           0       -0.355955   -2.318607    0.353196
      7          7           0       -0.769679   -1.512387   -0.646877
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.979401    3.960764    0.421919
     10          6           0       -1.804735    3.154310   -0.057541
     11          6           0       -1.720217    1.875850   -0.583819
     12          7           0       -0.475548    3.598742    0.019388
     13          6           0        0.358756    2.627115   -0.453347
     14          7           0       -0.370721    1.554204   -0.828487
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.779830   -0.359413    1.838557
     17          6           0        3.864317   -0.422661    0.645412
     18          6           0        2.513670   -0.149162    0.496987
     19          7           0        4.291193   -0.817669   -0.632522
     20          6           0        3.238830   -0.770263   -1.500285
     21          7           0        2.129222   -0.365304   -0.843769
     22          1           0       -5.465025   -3.351639    1.887608
     23          1           0       -4.578425   -1.818250    1.810443
     24          1           0       -3.837150   -3.246506    2.566067
     25          1           0       -4.600913   -3.016602   -0.432829
     26          1           0       -3.851767   -4.426438    0.300994
     27          1           0       -2.726889   -1.264588   -1.585498
     28          1           0       -1.367415   -3.746697    1.547630
     29          1           0        0.646109   -2.379504    0.744191
     30          1           0       -3.263762    2.934402    2.347346
     31          1           0       -4.009112    4.541294    2.256860
     32          1           0       -2.258558    4.395454    2.465778
     33          1           0       -3.887117    3.549970   -0.033525
     34          1           0       -2.893778    4.995872    0.064096
     35          1           0       -2.520032    1.179279   -0.771808
     36          1           0       -0.182984    4.508425    0.360465
     37          1           0        1.431672    2.717115   -0.507879
     38          1           0        3.581791    1.008362    3.072366
     39          1           0        3.271492   -0.718425    3.395053
     40          1           0        4.757504    0.045190    3.973553
     41          1           0        5.275436   -1.332760    1.966157
     42          1           0        5.579088    0.370859    1.645484
     43          1           0        1.813947    0.193178    1.241350
     44          1           0        5.238714   -1.089323   -0.874917
     45          1           0        3.308601   -1.023102   -2.546888
     46          8           0       -0.649707    0.037956   -3.453175
     47          1           0       -0.836899   -0.698079   -4.070576
     48          1           0       -0.904560    0.903030   -3.838623
     49         25           0        0.274801   -0.148275   -1.597555
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552961   0.000000
     3  C    2.544628   1.502468   0.000000
     4  C    3.653299   2.639980   1.384361   0.000000
     5  N    3.210712   2.555186   1.404445   2.208335   0.000000
     6  C    4.386153   3.695122   2.261803   2.214199   1.363279
     7  N    4.623220   3.764790   2.283387   1.410143   2.214114
     8  C    6.996060   7.501600   6.972675   6.448329   7.316305
     9  C    7.151705   7.350779   6.714144   5.925303   7.204319
    10  C    6.863475   6.830601   5.935444   4.996064   6.285881
    11  C    5.989136   5.725925   4.728969   3.678433   5.136105
    12  N    7.828682   7.741044   6.665139   5.685761   6.769044
    13  C    7.668724   7.373691   6.125163   5.073222   6.086108
    14  N    6.584077   6.147467   4.896565   3.767175   5.002534
    15  C    9.117422   9.069594   7.787488   7.569824   6.685142
    16  C    9.599947   9.302317   7.915090   7.553634   6.830802
    17  C    8.770441   8.305193   6.852374   6.332002   5.897475
    18  C    7.615649   7.169527   5.710467   5.107255   4.893609
    19  N    9.319132   8.634223   7.149995   6.508001   6.290493
    20  C    8.635593   7.817096   6.321766   5.515137   5.669183
    21  N    7.533722   6.834042   5.333119   4.497807   4.741734
    22  H    1.094879   2.182318   3.480069   4.575093   4.209529
    23  H    1.096339   2.201663   2.814858   3.593619   3.550745
    24  H    1.097608   2.212044   2.848524   4.073993   3.007553
    25  H    2.179074   1.095347   2.119778   2.784289   3.423405
    26  H    2.183230   1.098786   2.142456   3.355617   2.844132
    27  H    4.100479   3.072504   2.219065   1.078233   3.265363
    28  H    3.224910   2.838107   2.153282   3.189847   1.014455
    29  H    5.243910   4.670214   3.296576   3.261922   2.164939
    30  H    5.996991   6.605293   6.145803   5.787287   6.462318
    31  H    7.481192   8.098570   7.730411   7.269846   8.164433
    32  H    7.666355   8.177182   7.524201   6.992780   7.685857
    33  H    6.722280   6.891677   6.420331   5.654735   7.108643
    34  H    8.232358   8.393343   7.734223   6.865756   8.224739
    35  H    5.180039   4.852247   4.000643   2.973479   4.656575
    36  H    8.678799   8.679835   7.625956   6.684420   7.679563
    37  H    8.460495   8.115040   6.780033   5.746282   6.569275
    38  H    9.056777   9.073296   7.793204   7.466246   6.826830
    39  H    8.218494   8.223456   7.008933   6.949791   5.840045
    40  H    9.947430   9.979920   8.746848   8.603265   7.597141
    41  H    9.879626   9.536760   8.183453   7.941387   7.000746
    42  H   10.575737  10.266469   8.853008   8.388240   7.829754
    43  H    7.029693   6.779429   5.391520   4.880124   4.599811
    44  H   10.222726   9.499248   8.027540   7.413824   7.132938
    45  H    9.083815   8.115497   6.651093   5.764108   6.133023
    46  O    7.090704   6.040812   4.873290   3.516922   5.317890
    47  H    7.202805   5.997891   4.926157   3.652774   5.445017
    48  H    7.641291   6.675090   5.589679   4.209161   6.123340
    49  Mn   6.427643   5.608710   4.183853   3.010608   4.131461
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349557   0.000000
     8  C    7.047024   6.503814   0.000000
     9  C    6.805711   5.998382   1.553181   0.000000
    10  C    5.676309   4.816298   2.549755   1.503361   0.000000
    11  C    4.509177   3.519609   3.580745   2.635133   1.385125
    12  N    5.927963   5.162758   3.312824   2.561713   1.403629
    13  C    5.061767   4.294915   4.450060   3.699730   2.261700
    14  N    4.049105   3.097762   4.604362   3.763013   2.282782
    15  C    5.710591   6.315745   8.270311   8.503740   7.369979
    16  C    5.693947   6.189005   9.011719   8.993135   7.700515
    17  C    4.635806   4.932690   8.357350   8.130243   6.739956
    18  C    3.600266   3.734593   7.132154   6.860828   5.465258
    19  N    4.982011   5.108352   9.199272   8.763949   7.298462
    20  C    4.330732   4.164996   8.656063   8.046359   6.551437
    21  N    3.379974   3.123811   7.364577   6.812846   5.336839
    22  H    5.433616   5.643824   7.670271   7.861159   7.714189
    23  H    4.494795   4.542965   5.953487   6.154826   5.992418
    24  H    4.228063   4.768601   7.260247   7.568213   7.210026
    25  H    4.373180   4.121509   7.517902   7.214121   6.785250
    26  H    4.082448   4.346197   8.575393   8.433316   7.860448
    27  H    3.238954   2.184740   6.326720   5.603373   4.765677
    28  H    2.118765   3.188305   7.911767   7.954288   7.098713
    29  H    1.077365   2.165967   7.475610   7.310758   6.105121
    30  H    6.326617   5.912678   1.096528   2.200352   2.821455
    31  H    8.001734   7.454709   1.094841   2.182734   3.484173
    32  H    7.291194   6.841635   1.097298   2.210414   2.848427
    33  H    6.859946   5.976796   2.177101   1.095504   2.119774
    34  H    7.747627   6.882929   2.182730   1.098552   2.142933
    35  H    4.264279   3.213163   3.947165   3.061481   2.218687
    36  H    6.829226   6.132628   3.403212   2.850203   2.153702
    37  H    5.412537   4.770110   5.336594   4.676404   3.296706
    38  H    5.828246   6.254777   7.413804   7.667515   6.589087
    39  H    4.997184   5.770497   8.054089   8.355118   7.258551
    40  H    6.696415   7.370493   9.029848   9.370460   8.305379
    41  H    5.940210   6.588142   9.931106   9.927155   8.623106
    42  H    6.642889   7.007737   9.424200   9.361211   8.072715
    43  H    3.436038   3.626221   6.255372   6.151615   4.852863
    44  H    5.858304   6.027584  10.177230   9.732553   8.263576
    45  H    4.849514   4.525683   9.307460   8.555216   7.056474
    46  O    4.486439   3.208312   7.133205   5.986005   4.751429
    47  H    4.735735   3.519849   7.960570   6.817452   5.646420
    48  H    5.315192   4.004957   6.926928   5.639763   4.491676
    49  Mn   2.985569   1.963550   6.414394   5.617145   4.195614
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209393   0.000000
    13  C    2.214396   1.365138   0.000000
    14  N    1.408708   2.215856   1.350557   0.000000
    15  C    7.112796   6.559753   5.774221   6.135253   0.000000
    16  C    7.287998   6.826080   5.806726   6.107637   1.543108
    17  C    6.162887   5.949623   4.774658   4.900604   2.542214
    18  C    4.816079   4.817708   3.640674   3.602506   3.061917
    19  N    6.587447   6.530811   5.230937   5.234273   3.874179
    20  C    5.695083   5.932471   4.575269   4.345494   4.777934
    21  N    4.461897   4.821154   3.498793   3.151897   4.439819
    22  H    6.888990   8.757450   8.668448   7.576041  10.167449
    23  H    5.248640   7.027466   7.018673   6.003513   8.917384
    24  H    6.375085   8.040109   7.824443   6.825389   8.551137
    25  H    5.679551   7.809348   7.513340   6.240460   9.836245
    26  H    6.711575   8.711009   8.249251   7.011525   9.496767
    27  H    3.446607   5.594298   5.093950   3.751024   8.358711
    28  H    6.023336   7.555556   6.899932   5.893970   6.783087
    29  H    5.046894   6.125592   5.155861   4.356755   4.801332
    30  H    3.477757   3.692543   4.589220   4.512267   7.910534
    31  H    4.518085   4.287279   5.485214   5.628496   9.281161
    32  H    3.992275   3.130287   4.301005   4.742237   7.705719
    33  H    2.793020   3.412328   4.365243   4.120691   9.246918
    34  H    3.395818   2.793172   4.056813   4.359771   9.079087
    35  H    1.077151   3.264920   3.238065   2.182503   7.732180
    36  H    3.191428   1.014618   2.120165   3.190028   6.767629
    37  H    3.263112   2.166279   1.078064   2.168818   5.239666
    38  H    6.498578   5.700241   5.043706   5.580049   1.097220
    39  H    6.890489   6.638776   5.872550   6.022362   1.097042
    40  H    8.129072   7.459757   6.753722   7.185777   1.094275
    41  H    8.107818   7.821984   6.760795   6.929912   2.171906
    42  H    7.779116   7.051385   6.061984   6.551417   2.172169
    43  H    4.318905   4.281687   3.303578   3.302937   2.937349
    44  H    7.569921   7.445168   6.148465   6.201302   4.334522
    45  H    6.127526   6.501308   5.138929   4.809659   5.830699
    46  O    3.571701   4.976768   4.088974   3.043982   8.096633
    47  H    4.422990   5.943152   5.056764   3.975078   8.739833
    48  H    3.493626   4.726009   4.003565   3.125689   8.604212
    49  Mn   3.017422   4.149418   3.003174   1.976512   6.059609
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505244   0.000000
    18  C    2.641874   1.386030   0.000000
    19  N    2.560273   1.404054   2.209587   0.000000
    20  C    3.700183   2.261875   2.213757   1.364818   0.000000
    21  N    3.771025   2.287248   1.411433   2.218868   1.351383
    22  H   10.672998   9.856906   8.709148  10.390180   9.690120
    23  H    9.471322   8.636253   7.403299   9.254154   8.553869
    24  H    9.116848   8.424703   7.362577   9.066431   8.528569
    25  H   10.010904   8.919151   7.726841   9.162136   8.224784
    26  H    9.664847   8.699817   7.671525   8.955583   8.178557
    27  H    8.300261   7.009266   5.748424   7.096575   5.986770
    28  H    7.024739   6.263724   5.395269   6.734397   6.274268
    29  H    4.729277   3.767739   2.919472   4.197773   3.788077
    30  H    8.706748   8.060767   6.805213   8.946228   8.415017
    31  H   10.071614   9.446084   8.224611  10.293788   9.739684
    32  H    8.517105   8.001098   6.877779   8.926105   8.522650
    33  H    9.690405   8.736561   7.411822   9.290846   8.461378
    34  H    9.524287   8.681606   7.476581   9.268567   8.561804
    35  H    7.903769   6.733100   5.358428   7.099294   6.123388
    36  H    7.107047   6.385722   5.383651   7.026489   6.560164
    37  H    5.116732   4.135944   3.224286   4.548306   4.051234
    38  H    2.197360   2.831564   3.018828   4.190923   4.918361
    39  H    2.196965   2.828329   3.049121   4.155839   4.895722
    40  H    2.173110   3.477526   4.142351   4.709341   5.738836
    41  H    1.099687   2.136330   3.344654   2.826160   4.059604
    42  H    1.099722   2.137816   3.314552   2.874123   4.083483
    43  H    3.075463   2.222255   1.077444   3.266489   3.236522
    44  H    2.847154   2.155181   3.192474   1.015061   2.119534
    45  H    4.673021   3.295471   3.265097   2.161594   1.078968
    46  O    7.592115   6.114491   5.064163   5.753318   4.425801
    47  H    8.159670   6.664671   5.691244   6.175099   4.819043
    48  H    8.132431   6.678789   5.620402   6.343165   5.043353
    49  Mn   5.669809   4.241558   3.065884   4.184588   3.030148
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.605302   0.000000
    23  H    7.358562   1.772934   0.000000
    24  H    7.451570   1.766731   1.777744   0.000000
    25  H    7.245204   2.498673   2.543388   3.103155   0.000000
    26  H    7.319531   2.505023   3.099857   2.554019   1.757087
    27  H    4.994066   4.890362   3.907320   4.732460   2.812502
    28  H    5.420247   4.130625   3.754806   2.717903   3.861446
    29  H    2.962810   6.292727   5.361684   4.916354   5.415026
    30  H    7.082059   6.676169   4.960273   6.211299   6.703119
    31  H    8.447944   8.034577   6.400563   7.795833   8.044032
    32  H    7.271212   8.404354   6.664935   7.803945   8.296212
    33  H    7.223725   7.335718   5.718034   7.276845   6.617313
    34  H    7.402496   8.922861   7.233258   8.665252   8.207374
    35  H    4.899640   6.022849   4.459842   5.697700   4.695785
    36  H    5.527179   9.592327   7.838951   8.851924   8.762046
    37  H    3.178160   9.493817   7.878161   8.530791   8.323054
    38  H    4.396934  10.112277   8.727618   8.567434   9.769513
    39  H    4.404212   9.248402   8.083428   7.590204   9.050362
    40  H    5.502995  10.972224   9.762736   9.310443  10.787527
    41  H    4.327853  10.928840   9.867042   9.330677  10.302074
    42  H    4.317394  11.657104  10.392040  10.129084  10.928253
    43  H    2.181518   8.121996   6.725484   6.746940   7.365867
    44  H    3.192823  11.283602  10.203859   9.943094  10.036340
    45  H    2.173533  10.102641   9.045650   9.063531   8.426369
    46  O    3.833284   7.949881   6.825394   7.561664   5.836510
    47  H    4.395555   7.997556   7.059759   7.716283   5.725082
    48  H    4.447658   8.466982   7.267366   8.175500   6.373852
    49  Mn   2.013498   7.439994   6.160931   6.621399   5.775506
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.849871   0.000000
    28  H    2.861495   4.222029   0.000000
    29  H    4.961577   4.248247   2.563008   0.000000
    30  H    7.662590   5.778150   6.990906   6.789315   0.000000
    31  H    9.179891   7.079271   8.727679   8.476833   1.773651
    32  H    9.222277   6.976263   8.242072   7.569743   1.777395
    33  H    7.983499   5.189867   7.879740   7.504242   2.536936
    34  H    9.473848   6.476293   8.997954   8.209110   3.098350
    35  H    5.860759   2.584060   5.565390   4.998763   3.655505
    36  H    9.658949   6.601962   8.423733   6.948252   3.989541
    37  H    8.921847   5.857376   7.337634   5.306629   5.499693
    38  H    9.616411   8.164646   7.030651   5.051363   7.148208
    39  H    8.606008   7.815674   5.839766   4.083980   7.559787
    40  H   10.373172   9.414600   7.601193   5.762941   8.679447
    41  H    9.780054   8.755347   7.080235   4.900974   9.553632
    42  H   10.665963   9.061082   8.075751   5.719363   9.233654
    43  H    7.370580   5.543947   5.073213   2.868747   5.875429
    44  H    9.754792   7.999155   7.521391   5.037669   9.943111
    45  H    8.424013   6.116349   6.785880   4.445209   9.100073
    46  O    6.654156   3.082129   6.312428   5.014093   6.990617
    47  H    6.488507   3.173107   6.414029   5.311166   7.763653
    48  H    7.363810   3.618843   7.130633   5.846519   6.925209
    49  Mn   6.239850   3.202568   5.053484   3.255768   6.130789
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768999   0.000000
    33  H    2.498693   3.100574   0.000000
    34  H    2.501764   2.555794   1.756952   0.000000
    35  H    4.763752   4.571008   2.834460   3.924895   0.000000
    36  H    4.270439   2.958566   3.846357   2.770171   4.222208
    37  H    6.369737   5.027649   5.404459   4.922338   4.248595
    38  H    8.412400   6.778644   8.478851   8.178198   7.213815
    39  H    9.053581   7.589253   9.012215   9.042069   7.382801
    40  H   10.000777   8.391859  10.152321   9.916411   8.761685
    41  H   10.990535   9.477506  10.573181  10.507401   8.635746
    42  H   10.473772   8.848669  10.125950   9.781666   8.490736
    43  H    7.337942   5.978599   6.737618   6.827479   4.879403
    44  H   11.270944   9.871784  10.271893  10.200430   8.084264
    45  H   10.372436   9.245585   8.888664   9.028554   6.478762
    46  O    8.010628   7.523975   5.874443   6.479813   3.462724
    47  H    8.806272   8.407682   6.606629   7.331258   4.152022
    48  H    7.747911   7.333199   5.511870   5.994961   3.477271
    49  Mn   7.429703   6.601065   5.783146   6.266038   3.202397
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563187   0.000000
    38  H    5.811916   4.512317   0.000000
    39  H    6.961471   5.515501   1.783874   0.000000
    40  H    7.575176   6.187372   1.766957   1.768050   0.000000
    41  H    8.154265   6.107116   3.094024   2.536719   2.489305
    42  H    7.209175   5.229049   2.536060   3.093951   2.490174
    43  H    4.835809   3.094542   2.672530   2.755702   4.018875
    44  H    7.890232   5.396041   4.767256   4.715949   5.002634
    45  H    7.158328   4.655067   5.981429   5.949862   6.764371
    46  O    5.894639   4.492750   7.837726   7.927555   9.186635
    47  H    6.868000   5.431646   8.570787   8.521438   9.826383
    48  H    5.581387   4.454519   8.240159   8.508501   9.686328
    49  Mn   5.072304   3.276615   5.837993   5.850757   7.153272
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759930   0.000000
    43  H    3.851718   3.790934   0.000000
    44  H    2.851721   2.932646   4.225213   0.000000
    45  H    4.932737   4.967316   4.250185   2.554449   0.000000
    46  O    8.145879   8.056367   5.303984   6.526230   4.197071
    47  H    8.614268   8.659150   6.003157   6.875928   4.428593
    48  H    8.768499   8.508604   5.805196   7.105832   4.809293
    49  Mn   6.253751   6.238772   3.247298   5.103745   3.297044
                   46         47         48         49
    46  O    0.000000
    47  H    0.978761   0.000000
    48  H    0.980752   1.619238   0.000000
    49  Mn   2.081519   2.766586   2.741992   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.275915   -3.020119   -1.977831
      2          6           0        3.726651   -3.445200   -0.588838
      3          6           0        2.404640   -2.808161   -0.266535
      4          6           0        2.036106   -1.847071    0.659177
      5          7           0        1.226134   -3.090112   -0.976530
      6          6           0        0.207355   -2.322852   -0.494937
      7          7           0        0.667276   -1.544368    0.506931
      8          6           0        3.144388    3.883032   -2.082826
      9          6           0        3.025466    3.871856   -0.534245
     10          6           0        1.836318    3.095694   -0.040694
     11          6           0        1.722639    1.813083    0.469756
     12          7           0        0.520481    3.582481   -0.082931
     13          6           0       -0.333899    2.630709    0.394317
     14          7           0        0.369127    1.530269    0.738978
     15          6           0       -4.176419    0.188452   -3.157028
     16          6           0       -4.894258   -0.183111   -1.842558
     17          6           0       -3.956256   -0.292022   -0.670359
     18          6           0       -2.594829   -0.062999   -0.547298
     19          7           0       -4.368351   -0.691785    0.610943
     20          6           0       -3.296965   -0.689717    1.456435
     21          7           0       -2.189220   -0.310242    0.781797
     22          1           0        5.247844   -3.492849   -2.152875
     23          1           0        4.411858   -1.933781   -2.035704
     24          1           0        3.610158   -3.327207   -2.794658
     25          1           0        4.443814   -3.164288    0.189976
     26          1           0        3.635289   -4.539373   -0.546763
     27          1           0        2.650671   -1.371302    1.406531
     28          1           0        1.147888   -3.764566   -1.730260
     29          1           0       -0.804147   -2.346809   -0.865081
     30          1           0        3.236686    2.864823   -2.479192
     31          1           0        4.034075    4.446189   -2.382806
     32          1           0        2.275779    4.358105   -2.555992
     33          1           0        3.929173    3.426425   -0.104090
     34          1           0        2.980083    4.903897   -0.160549
     35          1           0        2.503876    1.089248    0.630959
     36          1           0        0.249624    4.505654   -0.405170
     37          1           0       -1.402056    2.753385    0.473142
     38          1           0       -3.679951    1.164125   -3.083043
     39          1           0       -3.431123   -0.566707   -3.435902
     40          1           0       -4.904178    0.251163   -3.971810
     41          1           0       -5.422887   -1.138575   -1.972759
     42          1           0       -5.665846    0.568925   -1.622373
     43          1           0       -1.900500    0.267957   -1.301793
     44          1           0       -5.318649   -0.937159    0.869930
     45          1           0       -3.352604   -0.955233    2.500743
     46          8           0        0.655411   -0.031426    3.336088
     47          1           0        0.832269   -0.781724    3.939202
     48          1           0        0.945480    0.819652    3.727753
     49         25           0       -0.313406   -0.162068    1.498413
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2085344      0.1584998      0.1245503
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2125.2785491158 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13195 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.002307   -0.002244   -0.002565 Ang=  -0.47 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0837 S= 0.6548
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Density matrix is not changing but DIIS error= 2.61D-06 CofLast= 1.18D-02.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35734765     A.U. after   91 cycles
            NFock= 91  Conv=0.15D-09     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0648 S= 0.6466
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0648,   after     0.7579
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13195 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000156230    0.000057014   -0.000232304
      3        6           0.000298615   -0.000070153   -0.000081400
      4        6          -0.000331792    0.000483282    0.000464432
      5        7          -0.000087910    0.000567469   -0.000306113
      6        6           0.000426061   -0.000081448    0.000089005
      7        7          -0.000430343   -0.000736591   -0.001530936
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004186   -0.000111257    0.000193296
     10        6          -0.000275359   -0.000393827    0.000936239
     11        6           0.000088059    0.000516911   -0.000338074
     12        7          -0.000291336   -0.000290476   -0.001490753
     13        6           0.000337518   -0.000433398    0.001046214
     14        7           0.001154440    0.000195958   -0.000985493
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000068275   -0.000217619   -0.000014507
     17        6          -0.000523604   -0.000896210    0.000354464
     18        6           0.000140305    0.000898252   -0.000159323
     19        7           0.000140505    0.000941058   -0.000170884
     20        6           0.000021097   -0.000436016    0.000175126
     21        7          -0.000353369   -0.000154141    0.000813555
     22        1          -0.000024131   -0.000039775   -0.000039978
     23        1           0.000011765   -0.000083187    0.000023140
     24        1           0.000020665   -0.000002311    0.000037585
     25        1          -0.000014238   -0.000090873   -0.000046280
     26        1          -0.000010009    0.000025764    0.000041598
     27        1          -0.000089899   -0.000269828    0.000106575
     28        1           0.000157902   -0.000054902   -0.000035750
     29        1           0.000100511   -0.000140552   -0.000042231
     30        1           0.000026303    0.000199368   -0.000018356
     31        1          -0.000113247    0.000093127   -0.000036806
     32        1          -0.000003198    0.000010897   -0.000006988
     33        1          -0.000089286    0.000074407   -0.000010505
     34        1           0.000065182   -0.000038689   -0.000040555
     35        1          -0.000248573    0.000245424   -0.000049951
     36        1           0.000029879    0.000073883   -0.000128854
     37        1           0.000029427   -0.000021879    0.000002214
     38        1           0.000012787   -0.000067428    0.000030411
     39        1          -0.000003196    0.000011634    0.000004146
     40        1           0.000016189    0.000005904    0.000048174
     41        1           0.000043190    0.000031704    0.000004244
     42        1          -0.000056446    0.000010347   -0.000055724
     43        1          -0.000011789   -0.000109567    0.000091602
     44        1           0.000034231    0.000076013   -0.000043168
     45        1          -0.000077232   -0.000047611   -0.000004312
     46        8           0.000483103   -0.000499278    0.001839715
     47        1          -0.000837814    0.001357540   -0.000192251
     48        1           0.000366913   -0.002498492    0.001088298
     49       25          -0.000214694    0.002072715   -0.001489623
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002498492 RMS     0.000503207

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002726860 RMS     0.000394439
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -1.16D-03 DEPred=-8.77D-04 R= 1.32D+00
 TightC=F SS=  1.41D+00  RLast= 3.51D-01 DXNew= 2.4000D+00 1.0527D+00
 Trust test= 1.32D+00 RLast= 3.51D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00206   0.00230   0.00230   0.00230   0.00717
     Eigenvalues ---    0.00748   0.00764   0.00886   0.01369   0.01403
     Eigenvalues ---    0.01528   0.01730   0.01808   0.01854   0.01883
     Eigenvalues ---    0.01888   0.01903   0.01920   0.01963   0.02045
     Eigenvalues ---    0.02086   0.02108   0.02164   0.02221   0.02272
     Eigenvalues ---    0.02273   0.02292   0.02397   0.02568   0.03210
     Eigenvalues ---    0.03679   0.03947   0.04013   0.04116   0.04995
     Eigenvalues ---    0.05271   0.05305   0.05307   0.05334   0.05359
     Eigenvalues ---    0.05465   0.05549   0.05552   0.05571   0.06809
     Eigenvalues ---    0.09442   0.09451   0.09483   0.09650   0.11788
     Eigenvalues ---    0.12843   0.12888   0.12919   0.13144   0.14733
     Eigenvalues ---    0.15079   0.15807   0.15986   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16010   0.16019
     Eigenvalues ---    0.16044   0.16145   0.19028   0.20822   0.22106
     Eigenvalues ---    0.22712   0.22755   0.22795   0.23004   0.23257
     Eigenvalues ---    0.23557   0.23572   0.23890   0.24735   0.24892
     Eigenvalues ---    0.24971   0.27312   0.27317   0.28188   0.31743
     Eigenvalues ---    0.31879   0.32000   0.33736   0.33747   0.33872
     Eigenvalues ---    0.33875   0.33965   0.33974   0.33978   0.33992
     Eigenvalues ---    0.34074   0.34124   0.34190   0.34198   0.34251
     Eigenvalues ---    0.34272   0.34332   0.36158   0.36210   0.36339
     Eigenvalues ---    0.36342   0.36355   0.36431   0.38817   0.39281
     Eigenvalues ---    0.39918   0.42761   0.42862   0.43134   0.45041
     Eigenvalues ---    0.45115   0.45146   0.45153   0.45225   0.45307
     Eigenvalues ---    0.50248   0.50515   0.50766   0.51622   0.53254
     Eigenvalues ---    0.53399   0.53554   0.539451000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-1.45221792D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.78464    0.42737   -0.12064   -1.05011    0.95875
 Iteration  1 RMS(Cart)=  0.02105453 RMS(Int)=  0.00068660
 Iteration  2 RMS(Cart)=  0.00043716 RMS(Int)=  0.00059075
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00059075
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00007   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00031   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00004   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00002   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00047   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00010   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00013   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00002   0.00000   0.00000   0.00000   5.93903
    R1        2.93467   0.00007   0.00045  -0.00026   0.00000   2.93467
    R2        2.06902   0.00003  -0.00028   0.00024  -0.00015   2.06888
    R3        2.07178  -0.00008   0.00032  -0.00041   0.00023   2.07201
    R4        2.07418   0.00004  -0.00004   0.00001  -0.00015   2.07403
    R5        2.83925  -0.00001   0.00056  -0.00024   0.00042   2.83968
    R6        2.06991   0.00002   0.00024  -0.00006   0.00018   2.07009
    R7        2.07641  -0.00003  -0.00046   0.00026  -0.00021   2.07620
    R8        2.61606  -0.00047   0.00021  -0.00056  -0.00004   2.61602
    R9        2.65402   0.00000  -0.00059  -0.00035  -0.00100   2.65302
   R10        2.66478   0.00003   0.00007   0.00098   0.00119   2.66598
   R11        2.03756  -0.00015  -0.00118   0.00048  -0.00070   2.03686
   R12        2.57622  -0.00028   0.00009  -0.00034  -0.00038   2.57584
   R13        1.91704   0.00002   0.00047  -0.00018   0.00029   1.91733
   R14        2.55029  -0.00010  -0.00103   0.00103  -0.00001   2.55028
   R15        2.03593   0.00009  -0.00031   0.00026  -0.00006   2.03587
   R16        3.71057  -0.00061  -0.01131   0.00613  -0.00497   3.70560
   R17        2.93509   0.00005   0.00062  -0.00034   0.00025   2.93534
   R18        2.07214  -0.00020  -0.00039  -0.00009  -0.00004   2.07210
   R19        2.06895   0.00013  -0.00001   0.00026  -0.00012   2.06883
   R20        2.07359   0.00000   0.00001  -0.00006  -0.00010   2.07349
   R21        2.84094   0.00004   0.00019  -0.00007   0.00050   2.84144
   R22        2.07020   0.00005   0.00008   0.00003   0.00011   2.07031
   R23        2.07596  -0.00002  -0.00031   0.00019  -0.00012   2.07584
   R24        2.61751  -0.00064  -0.00016  -0.00090  -0.00059   2.61692
   R25        2.65247   0.00006  -0.00032  -0.00011  -0.00044   2.65203
   R26        2.66207   0.00036   0.00096  -0.00005   0.00120   2.66327
   R27        2.03552   0.00003  -0.00043   0.00002  -0.00040   2.03512
   R28        2.57974  -0.00003  -0.00019  -0.00024  -0.00046   2.57928
   R29        1.91735   0.00003   0.00048  -0.00029   0.00019   1.91754
   R30        2.55218  -0.00035  -0.00069   0.00066  -0.00005   2.55214
   R31        2.03725   0.00003  -0.00036   0.00025  -0.00011   2.03713
   R32        3.73507  -0.00085  -0.01312   0.00402  -0.00864   3.72642
   R33        2.91605   0.00000   0.00024  -0.00054  -0.00047   2.91559
   R34        2.07345  -0.00007  -0.00004  -0.00009   0.00007   2.07352
   R35        2.07311   0.00000   0.00024  -0.00016   0.00006   2.07317
   R36        2.06788   0.00005  -0.00022   0.00027  -0.00005   2.06783
   R37        2.84450   0.00015   0.00050  -0.00011   0.00048   2.84498
   R38        2.07811  -0.00001  -0.00024   0.00022  -0.00002   2.07809
   R39        2.07817  -0.00002  -0.00018   0.00015  -0.00004   2.07814
   R40        2.61922   0.00010   0.00094  -0.00028   0.00093   2.62015
   R41        2.65328  -0.00001  -0.00071   0.00018  -0.00061   2.65266
   R42        2.66722   0.00030   0.00078   0.00076   0.00172   2.66894
   R43        2.03607   0.00004  -0.00030   0.00021  -0.00009   2.03598
   R44        2.57913  -0.00018  -0.00028  -0.00056  -0.00099   2.57814
   R45        1.91819   0.00002   0.00034  -0.00020   0.00013   1.91832
   R46        2.55374  -0.00013  -0.00011  -0.00002  -0.00015   2.55359
   R47        2.03895   0.00001  -0.00006   0.00014   0.00008   2.03904
   R48        3.80496   0.00002   0.00015   0.00117   0.00147   3.80643
   R49        1.84959  -0.00074   0.00202  -0.00206  -0.00003   1.84956
   R50        1.85335  -0.00273  -0.01057   0.00299  -0.00758   1.84578
   R51        3.93350  -0.00259  -0.00516  -0.02342  -0.02857   3.90493
    A1        1.91642  -0.00008  -0.00064  -0.00030  -0.00083   1.91559
    A2        1.94153   0.00005   0.00056   0.00006   0.00051   1.94203
    A3        1.95465   0.00002  -0.00002   0.00003   0.00014   1.95480
    A4        1.88527   0.00002   0.00018   0.00001   0.00004   1.88531
    A5        1.87409   0.00002  -0.00027   0.00043   0.00031   1.87440
    A6        1.88931  -0.00003   0.00017  -0.00021  -0.00018   1.88913
    A7        1.96819  -0.00028  -0.00015   0.00038   0.00058   1.96877
    A8        1.91153   0.00006   0.00004  -0.00029  -0.00017   1.91136
    A9        1.91371   0.00010  -0.00002   0.00028  -0.00005   1.91366
   A10        1.89108   0.00011   0.00037  -0.00029  -0.00002   1.89106
   A11        1.91861   0.00009   0.00011  -0.00029  -0.00026   1.91834
   A12        1.85729  -0.00006  -0.00035   0.00020  -0.00011   1.85718
   A13        2.30776  -0.00032   0.00005  -0.00183  -0.00139   2.30636
   A14        2.14692   0.00030   0.00121   0.00088   0.00179   2.14871
   A15        1.82765   0.00002  -0.00134   0.00079  -0.00052   1.82713
   A16        1.91266  -0.00016   0.00050  -0.00005   0.00038   1.91305
   A17        2.23711  -0.00016  -0.00048  -0.00304  -0.00337   2.23374
   A18        2.13340   0.00033  -0.00030   0.00310   0.00295   2.13635
   A19        1.91294   0.00021   0.00135  -0.00045   0.00093   1.91387
   A20        2.18193   0.00003  -0.00084   0.00128   0.00045   2.18239
   A21        2.18831  -0.00024  -0.00057  -0.00083  -0.00140   2.18691
   A22        1.90946  -0.00034  -0.00080   0.00063  -0.00001   1.90944
   A23        2.17454   0.00013  -0.00004  -0.00094  -0.00091   2.17363
   A24        2.19918   0.00021   0.00052   0.00031   0.00091   2.20009
   A25        1.86203   0.00027   0.00012  -0.00087  -0.00074   1.86129
   A26        2.19126   0.00029  -0.00382   0.00436   0.00154   2.19280
   A27        2.22778  -0.00057   0.00281  -0.00393  -0.00137   2.22641
   A28        1.93924   0.00010   0.00066   0.00009   0.00052   1.93976
   A29        1.91676  -0.00012  -0.00071  -0.00035  -0.00084   1.91592
   A30        1.95243  -0.00001   0.00022  -0.00033  -0.00007   1.95236
   A31        1.88619   0.00002  -0.00009   0.00024   0.00011   1.88630
   A32        1.88892  -0.00003   0.00025  -0.00006  -0.00006   1.88886
   A33        1.87802   0.00004  -0.00036   0.00044   0.00036   1.87838
   A34        1.97317   0.00013  -0.00102   0.00143   0.00139   1.97456
   A35        1.90843  -0.00014   0.00032  -0.00112  -0.00089   1.90754
   A36        1.91300   0.00009   0.00020   0.00040   0.00007   1.91307
   A37        1.88986   0.00005   0.00085  -0.00029   0.00030   1.89016
   A38        1.91843  -0.00013  -0.00004  -0.00066  -0.00096   1.91746
   A39        1.85719   0.00000  -0.00026   0.00016   0.00001   1.85720
   A40        2.29692  -0.00011   0.00056  -0.00041   0.00071   2.29763
   A41        2.15626   0.00045   0.00047   0.00040   0.00059   2.15686
   A42        1.82894  -0.00034  -0.00108  -0.00002  -0.00117   1.82778
   A43        1.91260   0.00020  -0.00001   0.00079   0.00084   1.91344
   A44        2.23684  -0.00042  -0.00158  -0.00160  -0.00290   2.23394
   A45        2.13335   0.00022   0.00117   0.00082   0.00225   2.13561
   A46        1.91176   0.00045   0.00158  -0.00016   0.00151   1.91327
   A47        2.18385  -0.00019  -0.00089   0.00038  -0.00056   2.18328
   A48        2.18746  -0.00025  -0.00070  -0.00009  -0.00085   2.18661
   A49        1.90870  -0.00038  -0.00113   0.00042  -0.00053   1.90817
   A50        2.17284   0.00021   0.00009  -0.00045  -0.00033   2.17252
   A51        2.20163   0.00017   0.00079   0.00003   0.00086   2.20250
   A52        1.86272   0.00007   0.00038  -0.00094  -0.00062   1.86210
   A53        2.18599  -0.00044  -0.00204   0.00012  -0.00072   2.18527
   A54        2.23439   0.00036   0.00080   0.00087   0.00140   2.23580
   A55        1.94676   0.00004   0.00011   0.00020   0.00025   1.94700
   A56        1.94639   0.00000   0.00007   0.00005   0.00019   1.94658
   A57        1.91631   0.00002  -0.00035   0.00017  -0.00008   1.91624
   A58        1.89848  -0.00002   0.00059  -0.00074  -0.00027   1.89820
   A59        1.87567  -0.00002  -0.00009   0.00011  -0.00006   1.87561
   A60        1.87758  -0.00001  -0.00035   0.00022  -0.00006   1.87752
   A61        1.97240   0.00040   0.00164   0.00122   0.00319   1.97559
   A62        1.90919  -0.00014  -0.00042   0.00016  -0.00047   1.90873
   A63        1.90951  -0.00005  -0.00040  -0.00022  -0.00062   1.90890
   A64        1.90593  -0.00008  -0.00022  -0.00017  -0.00047   1.90546
   A65        1.90793  -0.00019  -0.00031  -0.00125  -0.00165   1.90627
   A66        1.85520   0.00005  -0.00041   0.00020  -0.00018   1.85502
   A67        2.30404   0.00060   0.00078   0.00283   0.00400   2.30804
   A68        2.15120  -0.00058  -0.00045  -0.00309  -0.00395   2.14726
   A69        1.82794  -0.00002  -0.00033   0.00028  -0.00005   1.82789
   A70        1.91446  -0.00014  -0.00004  -0.00045  -0.00062   1.91384
   A71        2.24154   0.00001  -0.00054  -0.00007  -0.00058   2.24095
   A72        2.12708   0.00013   0.00068   0.00059   0.00130   2.12838
   A73        1.91187   0.00012   0.00049   0.00010   0.00063   1.91250
   A74        2.18516  -0.00004  -0.00019   0.00008  -0.00013   2.18503
   A75        2.18612  -0.00008  -0.00031  -0.00015  -0.00047   2.18565
   A76        1.91202   0.00002   0.00028   0.00001   0.00038   1.91240
   A77        2.16366   0.00006  -0.00089   0.00108   0.00014   2.16380
   A78        2.20751  -0.00008   0.00061  -0.00108  -0.00053   2.20698
   A79        1.85847   0.00003  -0.00042   0.00012  -0.00033   1.85814
   A80        2.20183   0.00017  -0.00508   0.00510   0.00072   2.20254
   A81        2.22263  -0.00020   0.00531  -0.00509  -0.00033   2.22230
   A82        1.94518  -0.00092  -0.00881  -0.00346  -0.00726   1.93792
   A83        2.18953   0.00157   0.00325   0.00513   0.01338   2.20291
   A84        2.14682  -0.00063  -0.00846  -0.00187  -0.00533   2.14149
   A85        1.80933   0.00092   0.00034   0.00812   0.00982   1.81915
   A86        1.80675  -0.00001   0.00004   0.00005  -0.00025   1.80650
   A87        1.83125  -0.00177   0.00017  -0.01927  -0.01818   1.81307
   A88        1.82138  -0.00081  -0.00113  -0.00248  -0.00354   1.81784
   A89        1.69588  -0.00027   0.00203  -0.00185  -0.00040   1.69548
   A90        2.42256   0.00197  -0.00174   0.01659   0.01483   2.43739
    D1        3.11940   0.00000  -0.00074   0.00114   0.00032   3.11972
    D2        1.01216   0.00001  -0.00113   0.00146   0.00008   1.01224
    D3       -1.01976   0.00000  -0.00072   0.00123   0.00034  -1.01942
    D4        1.03344   0.00000  -0.00090   0.00128   0.00048   1.03392
    D5       -1.07381   0.00001  -0.00129   0.00161   0.00024  -1.07356
    D6       -3.10572  -0.00001  -0.00088   0.00138   0.00050  -3.10522
    D7       -1.08344  -0.00001  -0.00151   0.00149   0.00025  -1.08319
    D8        3.09250   0.00000  -0.00190   0.00182   0.00001   3.09251
    D9        1.06058  -0.00002  -0.00148   0.00159   0.00027   1.06085
   D10       -1.93328   0.00012   0.00076   0.01277   0.01316  -1.92012
   D11        1.15651   0.00006   0.00175   0.00808   0.00956   1.16606
   D12        0.18561   0.00008   0.00096   0.01244   0.01331   0.19892
   D13       -3.00779   0.00002   0.00195   0.00775   0.00970  -2.99808
   D14        2.20862   0.00012   0.00081   0.01235   0.01302   2.22164
   D15       -0.98478   0.00006   0.00180   0.00766   0.00941  -0.97536
   D16        3.08831  -0.00005   0.00255   0.00067   0.00355   3.09185
   D17       -0.05850  -0.00002  -0.00392   0.00157  -0.00229  -0.06079
   D18       -0.00838   0.00000   0.00161   0.00472   0.00661  -0.00176
   D19        3.12800   0.00002  -0.00485   0.00562   0.00077   3.12878
   D20       -3.09655   0.00004  -0.00251   0.00167  -0.00111  -3.09766
   D21        0.04811   0.00009   0.00128   0.00112   0.00236   0.05047
   D22        0.00539  -0.00002  -0.00173  -0.00199  -0.00392   0.00147
   D23       -3.13313   0.00003   0.00206  -0.00254  -0.00045  -3.13358
   D24        0.00843   0.00003  -0.00090  -0.00579  -0.00699   0.00144
   D25       -3.06765   0.00019   0.00006   0.00114   0.00136  -3.06628
   D26       -3.12832   0.00001   0.00530  -0.00661  -0.00152  -3.12984
   D27        0.07879   0.00017   0.00625   0.00032   0.00684   0.08563
   D28       -0.00029   0.00004   0.00120  -0.00158  -0.00034  -0.00063
   D29       -3.13935   0.00004   0.00387  -0.00141   0.00289  -3.13647
   D30        3.13822  -0.00002  -0.00260  -0.00102  -0.00381   3.13441
   D31       -0.00084  -0.00001   0.00007  -0.00085  -0.00059  -0.00143
   D32       -0.00489  -0.00004  -0.00021   0.00445   0.00441  -0.00048
   D33        3.06938  -0.00016  -0.00274  -0.00226  -0.00401   3.06537
   D34        3.13413  -0.00004  -0.00305   0.00427   0.00112   3.13525
   D35       -0.07479  -0.00017  -0.00558  -0.00244  -0.00730  -0.08209
   D36        1.25264  -0.00033   0.00968  -0.02452  -0.01499   1.23765
   D37       -3.13303  -0.00090   0.00849  -0.02445  -0.01560   3.13455
   D38       -0.51714   0.00019   0.00685  -0.01931  -0.01209  -0.52922
   D39       -1.80967  -0.00017   0.01186  -0.01635  -0.00495  -1.81462
   D40        0.08785  -0.00074   0.01067  -0.01628  -0.00556   0.08228
   D41        2.70374   0.00035   0.00902  -0.01114  -0.00205   2.70169
   D42       -1.03909  -0.00003  -0.00118   0.00058  -0.00057  -1.03966
   D43        1.06773   0.00002  -0.00055   0.00036   0.00011   1.06783
   D44        3.09734  -0.00001  -0.00056   0.00014  -0.00035   3.09699
   D45       -3.12498  -0.00003  -0.00102   0.00045  -0.00049  -3.12547
   D46       -1.01816   0.00001  -0.00039   0.00023   0.00019  -1.01797
   D47        1.01145  -0.00002  -0.00040   0.00001  -0.00027   1.01118
   D48        1.07413   0.00001  -0.00025   0.00034  -0.00034   1.07379
   D49       -3.10224   0.00005   0.00039   0.00012   0.00034  -3.10190
   D50       -1.07263   0.00002   0.00037  -0.00010  -0.00012  -1.07274
   D51        1.74664  -0.00005   0.00386  -0.01265  -0.00832   1.73831
   D52       -1.33774  -0.00023  -0.00055  -0.01181  -0.01213  -1.34987
   D53       -0.37071   0.00001   0.00352  -0.01194  -0.00831  -0.37902
   D54        2.82810  -0.00017  -0.00089  -0.01110  -0.01212   2.81599
   D55       -2.39280   0.00006   0.00337  -0.01161  -0.00797  -2.40077
   D56        0.80601  -0.00012  -0.00104  -0.01077  -0.01178   0.79423
   D57       -3.09827   0.00023   0.00048   0.00406   0.00397  -3.09430
   D58        0.01359   0.00004   0.00826   0.00437   0.01271   0.02630
   D59       -0.00599   0.00041   0.00429   0.00335   0.00728   0.00129
   D60        3.10586   0.00022   0.01208   0.00366   0.01602   3.12189
   D61        3.10645  -0.00039  -0.00248  -0.00834  -0.01043   3.09602
   D62       -0.05078  -0.00004  -0.00092  -0.00022  -0.00101  -0.05179
   D63        0.00910  -0.00053  -0.00599  -0.00767  -0.01341  -0.00431
   D64        3.13506  -0.00018  -0.00444   0.00045  -0.00399   3.13107
   D65        0.00081  -0.00014  -0.00110   0.00212   0.00136   0.00216
   D66       -3.12832  -0.00025  -0.00430  -0.00188  -0.00582  -3.13414
   D67       -3.11315   0.00005  -0.00876   0.00188  -0.00669  -3.11984
   D68        0.04091  -0.00005  -0.01195  -0.00212  -0.01387   0.02704
   D69       -0.00900   0.00046   0.00557   0.00936   0.01488   0.00588
   D70        3.13676   0.00025  -0.00017   0.00775   0.00725  -3.13918
   D71       -3.13492   0.00011   0.00401   0.00122   0.00544  -3.12948
   D72        0.01084  -0.00010  -0.00173  -0.00039  -0.00219   0.00865
   D73        0.00500  -0.00020  -0.00271  -0.00698  -0.00988  -0.00488
   D74        3.13367  -0.00010   0.00112  -0.00284  -0.00245   3.13122
   D75       -3.14084   0.00002   0.00319  -0.00535  -0.00210   3.14025
   D76       -0.01218   0.00011   0.00701  -0.00121   0.00534  -0.00684
   D77       -0.76688   0.00056  -0.00778   0.01388   0.00598  -0.76091
   D78       -2.65349   0.00051  -0.00735   0.01183   0.00405  -2.64944
   D79        1.10617  -0.00119  -0.00568  -0.00521  -0.01122   1.09496
   D80        2.38987   0.00044  -0.01202   0.00903  -0.00274   2.38712
   D81        0.50326   0.00039  -0.01158   0.00698  -0.00467   0.49859
   D82       -2.02026  -0.00131  -0.00992  -0.01005  -0.01994  -2.04020
   D83       -1.06653   0.00003  -0.00047   0.00145   0.00097  -1.06557
   D84        3.08930  -0.00003  -0.00100   0.00073  -0.00026   3.08904
   D85        1.06361   0.00002  -0.00004   0.00052   0.00058   1.06419
   D86        1.06003   0.00002   0.00042   0.00068   0.00093   1.06096
   D87       -1.06733  -0.00004  -0.00011  -0.00005  -0.00030  -1.06762
   D88       -3.09301   0.00001   0.00085  -0.00025   0.00054  -3.09248
   D89        3.13941   0.00002  -0.00020   0.00109   0.00093   3.14035
   D90        1.01206  -0.00004  -0.00073   0.00036  -0.00029   1.01177
   D91       -1.01362   0.00001   0.00023   0.00016   0.00054  -1.01309
   D92        0.05887   0.00014   0.00009   0.00696   0.00717   0.06604
   D93       -3.07699  -0.00003  -0.00226  -0.00034  -0.00239  -3.07938
   D94        2.18806   0.00016   0.00050   0.00787   0.00839   2.19644
   D95       -0.94780   0.00000  -0.00184   0.00057  -0.00117  -0.94897
   D96       -2.07217   0.00007  -0.00029   0.00731   0.00699  -2.06518
   D97        1.07515  -0.00009  -0.00263   0.00001  -0.00256   1.07259
   D98        3.14051   0.00028   0.00206   0.00126   0.00343  -3.13925
   D99        0.01551  -0.00007  -0.00329  -0.00374  -0.00713   0.00839
   D100      -0.00604   0.00042   0.00408   0.00757   0.01170   0.00565
   D101      -3.13104   0.00006  -0.00127   0.00257   0.00114  -3.12989
   D102      -3.13898  -0.00035  -0.00280  -0.00304  -0.00598   3.13822
   D103      -0.00546  -0.00002   0.00017   0.00061   0.00067  -0.00479
   D104       0.00701  -0.00048  -0.00461  -0.00866  -0.01331  -0.00630
   D105       3.14054  -0.00015  -0.00164  -0.00502  -0.00666   3.13388
   D106       0.00296  -0.00021  -0.00212  -0.00382  -0.00599  -0.00303
   D107       3.12170  -0.00023  -0.00463   0.00183  -0.00343   3.11828
   D108       3.12924   0.00012   0.00280   0.00078   0.00374   3.13298
   D109      -0.03520   0.00009   0.00029   0.00643   0.00630  -0.02890
   D110      -0.00547   0.00037   0.00347   0.00665   0.01014   0.00468
   D111       3.13643   0.00025   0.00258   0.00212   0.00464   3.14107
   D112      -3.13899   0.00004   0.00050   0.00300   0.00349  -3.13550
   D113       0.00291  -0.00008  -0.00040  -0.00153  -0.00202   0.00090
   D114       0.00155  -0.00010  -0.00084  -0.00176  -0.00258  -0.00103
   D115      -3.11683  -0.00008   0.00278  -0.00767  -0.00520  -3.12203
   D116      -3.14035   0.00002   0.00008   0.00292   0.00309  -3.13726
   D117       0.02444   0.00004   0.00370  -0.00300   0.00048   0.02492
   D118      -1.11358  -0.00039   0.00558  -0.01011  -0.00502  -1.11859
   D119       0.77493   0.00034   0.00562  -0.00211   0.00435   0.77928
   D120       2.85543   0.00053   0.00588   0.00645   0.01246   2.86789
   D121       2.00046  -0.00041   0.00181  -0.00319  -0.00193   1.99853
   D122      -2.39422   0.00031   0.00185   0.00482   0.00744  -2.38678
   D123      -0.31372   0.00050   0.00210   0.01337   0.01555  -0.29818
   D124      -0.93390   0.00057   0.04578   0.02199   0.06843  -0.86546
   D125      -2.78845   0.00005   0.04415   0.01801   0.06197  -2.72647
   D126       1.37348   0.00016   0.04537   0.01088   0.05595   1.42943
   D127       2.27488   0.00013  -0.07400   0.02601  -0.04743   2.22744
   D128       0.42032  -0.00039  -0.07563   0.02204  -0.05389   0.36643
   D129      -1.70093  -0.00028  -0.07440   0.01491  -0.05991  -1.76085
         Item               Value     Threshold  Converged?
 Maximum Force            0.002727     0.000450     NO 
 RMS     Force            0.000399     0.000300     NO 
 Maximum Displacement     0.172484     0.001800     NO 
 RMS     Displacement     0.021056     0.001200     NO 
 Predicted change in Energy=-2.892757D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.911118   -3.333491    0.357161
      3          6           0       -2.564533   -2.732796    0.067409
      4          6           0       -2.153746   -1.763609   -0.831658
      5          7           0       -1.405935   -3.064021    0.787773
      6          6           0       -0.356524   -2.321183    0.335106
      7          7           0       -0.776617   -1.510737   -0.658867
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.982161    3.968736    0.421569
     10          6           0       -1.810121    3.163058   -0.066374
     11          6           0       -1.727358    1.884879   -0.592798
     12          7           0       -0.481198    3.609793   -0.003828
     13          6           0        0.352659    2.634256   -0.468534
     14          7           0       -0.378421    1.562110   -0.842655
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.771936   -0.347952    1.831197
     17          6           0        3.851918   -0.407602    0.641016
     18          6           0        2.501016   -0.132933    0.492478
     19          7           0        4.281102   -0.790890   -0.639354
     20          6           0        3.227516   -0.752422   -1.505249
     21          7           0        2.116324   -0.352229   -0.848652
     22          1           0       -5.463730   -3.353637    1.889678
     23          1           0       -4.580959   -1.818207    1.807873
     24          1           0       -3.835301   -3.242710    2.566085
     25          1           0       -4.604287   -3.023086   -0.432243
     26          1           0       -3.851239   -4.429265    0.304394
     27          1           0       -2.745376   -1.255623   -1.575773
     28          1           0       -1.358244   -3.756033    1.528226
     29          1           0        0.648349   -2.386602    0.717994
     30          1           0       -3.265567    2.932908    2.342609
     31          1           0       -4.007339    4.541917    2.260701
     32          1           0       -2.256711    4.390868    2.466460
     33          1           0       -3.892158    3.562531   -0.033574
     34          1           0       -2.895047    5.005486    0.069091
     35          1           0       -2.530463    1.193236   -0.783707
     36          1           0       -0.187412    4.521624    0.330691
     37          1           0        1.425461    2.724091   -0.524389
     38          1           0        3.576883    1.006743    3.082193
     39          1           0        3.276430   -0.723275    3.396125
     40          1           0        4.763371    0.043052    3.968530
     41          1           0        5.272711   -1.319793    1.949679
     42          1           0        5.566809    0.386999    1.637881
     43          1           0        1.800528    0.203446    1.238764
     44          1           0        5.230399   -1.054909   -0.883535
     45          1           0        3.298065   -1.003265   -2.552324
     46          8           0       -0.685578    0.023651   -3.433180
     47          1           0       -0.928174   -0.715287   -4.027366
     48          1           0       -0.985962    0.878990   -3.796764
     49         25           0        0.260890   -0.141025   -1.603677
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552962   0.000000
     3  C    2.545301   1.502692   0.000000
     4  C    3.648372   2.639352   1.384338   0.000000
     5  N    3.217423   2.556165   1.403917   2.207453   0.000000
     6  C    4.391028   3.695997   2.261944   2.214099   1.363078
     7  N    4.624367   3.765613   2.284195   1.410774   2.213933
     8  C    6.996060   7.504466   6.975112   6.441158   7.323150
     9  C    7.158849   7.361361   6.723865   5.925929   7.216527
    10  C    6.871427   6.840959   5.945429   4.997578   6.298368
    11  C    5.996559   5.736081   4.739162   3.681077   5.147903
    12  N    7.840118   7.752668   6.676361   5.688249   6.783920
    13  C    7.674397   7.380757   6.132087   5.074952   6.094368
    14  N    6.590183   6.155195   4.904439   3.769922   5.011504
    15  C    9.117422   9.071715   7.791931   7.576297   6.690156
    16  C    9.595315   9.299551   7.913419   7.553804   6.828753
    17  C    8.763486   8.300971   6.848824   6.330523   5.892633
    18  C    7.610678   7.167799   5.709619   5.106785   4.893133
    19  N    9.317431   8.635411   7.150750   6.510794   6.288578
    20  C    8.631791   7.816046   6.320044   5.516720   5.663065
    21  N    7.528524   6.831689   5.330731   4.497308   4.736879
    22  H    1.094802   2.181655   3.480151   4.570542   4.214708
    23  H    1.096461   2.202122   2.816321   3.586289   3.559976
    24  H    1.097531   2.212088   2.849253   4.069401   3.015981
    25  H    2.179022   1.095442   2.120028   2.784056   3.423385
    26  H    2.183111   1.098676   2.142378   3.358246   2.842016
    27  H    4.088346   3.068016   2.216933   1.077860   3.263549
    28  H    3.237395   2.840263   2.153168   3.189299   1.014606
    29  H    5.250424   4.670710   3.296319   3.262097   2.164220
    30  H    5.994692   6.605036   6.145582   5.776625   6.468300
    31  H    7.482190   8.102764   7.733930   7.263481   8.172338
    32  H    7.662587   8.176303   7.523084   6.983250   7.688770
    33  H    6.733921   6.907109   6.434588   5.659221   7.125103
    34  H    8.240331   8.405589   7.745337   6.868881   8.237165
    35  H    5.192910   4.868167   4.017373   2.981132   4.675292
    36  H    8.692671   8.693073   7.638497   6.687427   7.696476
    37  H    8.465202   8.120992   6.785859   5.748442   6.575775
    38  H    9.053162   9.073786   7.796798   7.472161   6.831103
    39  H    8.222075   8.228570   7.016791   6.960119   5.848686
    40  H    9.951116   9.984477   8.753414   8.611175   7.604700
    41  H    9.878648   9.535921   8.183025   7.942611   6.999762
    42  H   10.569153  10.262231   8.849758   8.386340   7.826326
    43  H    7.022416   6.775695   5.389559   4.877729   4.600124
    44  H   10.223214   9.502557   8.029979   7.418257   7.132372
    45  H    9.081496   8.115872   6.650138   5.767240   6.126221
    46  O    7.050786   6.003433   4.835555   3.481053   5.279117
    47  H    7.116778   5.914138   4.849247   3.579602   5.378696
    48  H    7.560868   6.599745   5.519847   4.139915   6.061492
    49  Mn   6.423675   5.607350   4.182441   3.009860   4.128104
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349549   0.000000
     8  C    7.053258   6.504742   0.000000
     9  C    6.816489   6.004697   1.553315   0.000000
    10  C    5.687796   4.823229   2.551259   1.503624   0.000000
    11  C    4.520083   3.526823   3.579117   2.635513   1.384815
    12  N    5.941961   5.170704   3.320857   2.562151   1.403396
    13  C    5.070025   4.300286   4.451447   3.700560   2.262517
    14  N    4.058025   3.103986   4.604263   3.764249   2.283727
    15  C    5.720940   6.327834   8.270311   8.509831   7.381818
    16  C    5.695001   6.191844   8.999414   8.985926   7.697495
    17  C    4.633180   4.932539   8.339785   8.118197   6.731173
    18  C    3.602602   3.737221   7.113738   6.847916   5.455435
    19  N    4.979854   5.108727   9.179195   8.748405   7.284574
    20  C    4.323570   4.162269   8.640000   8.035051   6.540575
    21  N    3.375358   3.122062   7.349568   6.802849   5.327867
    22  H    5.437482   5.644500   7.671758   7.869604   7.722843
    23  H    4.501986   4.544487   5.954129   6.161712   6.000278
    24  H    4.234191   4.770282   7.256304   7.571773   7.215612
    25  H    4.373212   4.121846   7.524388   7.228130   6.797764
    26  H    4.081419   4.347295   8.577451   8.443663   7.870641
    27  H    3.239366   2.186736   6.312707   5.598157   4.762114
    28  H    2.117965   3.187949   7.923955   7.970813   7.114827
    29  H    1.077336   2.166429   7.487085   7.325216   6.120297
    30  H    6.332304   5.911828   1.096509   2.200831   2.823915
    31  H    8.008653   7.456277   1.094776   2.182186   3.484867
    32  H    7.294177   6.840123   1.097245   2.210442   2.849949
    33  H    6.874207   5.986287   2.176605   1.095560   2.120267
    34  H    7.758540   6.890488   2.182851   1.098490   2.142418
    35  H    4.281226   3.225373   3.944050   3.059431   2.216677
    36  H    6.844898   6.141317   3.415721   2.850363   2.153265
    37  H    5.419316   4.775039   5.337358   4.676656   3.297190
    38  H    5.838944   6.267871   7.411476   7.672899   6.601741
    39  H    5.012135   5.787075   8.061018   8.368567   7.277739
    40  H    6.708554   7.383667   9.034786   9.380043   8.320197
    41  H    5.941204   6.590549   9.921916   9.922025   8.621306
    42  H    6.642089   7.008246   9.406983   9.348430   8.064123
    43  H    3.441398   3.630579   6.238892   6.141607   4.847625
    44  H    5.856811   6.028474  10.155785   9.715268   8.247903
    45  H    4.840473   4.521697   9.292215   8.544359   7.044981
    46  O    4.450450   3.171663   7.113491   5.974703   4.738760
    47  H    4.683679   3.464462   7.912056   6.778787   5.613274
    48  H    5.263995   3.949812   6.876729   5.596934   4.451069
    49  Mn   2.982141   1.960917   6.405790   5.613300   4.191581
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207969   0.000000
    13  C    2.214380   1.364897   0.000000
    14  N    1.409340   2.215220   1.350533   0.000000
    15  C    7.125653   6.580756   5.790805   6.151951   0.000000
    16  C    7.287119   6.828358   5.806232   6.109336   1.542862
    17  C    6.156792   5.944004   4.767475   4.896612   2.544892
    18  C    4.809214   4.811229   3.632673   3.598181   3.071325
    19  N    6.577500   6.515322   5.214736   5.223897   3.874543
    20  C    5.686712   5.919269   4.561707   4.335766   4.781779
    21  N    4.454661   4.812324   3.489139   3.144595   4.448679
    22  H    6.896754   8.769284   8.674468   7.582254  10.166644
    23  H    5.255388   7.039424   7.024745   6.009423   8.920209
    24  H    6.380763   8.050544   7.828579   6.830507   8.547984
    25  H    5.691276   7.821668   7.521845   6.249033   9.840998
    26  H    6.721922   8.722307   8.256119   7.019456   9.496634
    27  H    3.444613   5.591940   5.094601   3.752274   8.366842
    28  H    6.037788   7.574418   6.910140   5.904556   6.785550
    29  H    5.060406   6.144401   5.167620   4.368318   4.816429
    30  H    3.475783   3.703601   4.591654   4.512273   7.912129
    31  H    4.516705   4.293090   5.486117   5.628420   9.279560
    32  H    3.989894   3.140836   4.302173   4.741317   7.701543
    33  H    2.795283   3.411417   4.366847   4.123426   9.256064
    34  H    3.397025   2.789255   4.057014   4.361367   9.083641
    35  H    1.076937   3.263042   3.238559   2.184222   7.749170
    36  H    3.190092   1.014716   2.119575   3.189349   6.791435
    37  H    3.263315   2.165826   1.078005   2.169212   5.257866
    38  H    6.512423   5.724284   5.064789   5.599758   1.097258
    39  H    6.910272   6.667453   5.895510   6.045508   1.097075
    40  H    8.144176   7.483768   6.771725   7.203683   1.094251
    41  H    8.107717   7.824607   6.759376   6.930929   2.171337
    42  H    7.773316   7.046985   6.055948   6.548259   2.171482
    43  H    4.315995   4.284100   3.304546   3.305463   2.949860
    44  H    7.558919   7.426686   6.129805   6.189452   4.331593
    45  H    6.118496   6.485211   5.123393   4.797986   5.833843
    46  O    3.552076   4.966149   4.084399   3.028535   8.101225
    47  H    4.381303   5.924100   5.052252   3.953625   8.757152
    48  H    3.439023   4.700897   3.993742   3.092333   8.615118
    49  Mn   3.013187   4.144738   2.999859   1.971939   6.072866
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505497   0.000000
    18  C    2.644897   1.386522   0.000000
    19  N    2.557486   1.403730   2.209674   0.000000
    20  C    3.698743   2.261688   2.214154   1.364294   0.000000
    21  N    3.772782   2.287895   1.412341   2.218669   1.351304
    22  H   10.668009   9.849851   8.704153  10.388716   9.686568
    23  H    9.467779   8.629297   7.397620   9.250969   8.548974
    24  H    9.110665   8.416476   7.356594   9.064340   8.524123
    25  H   10.009648   8.916279   7.726152   9.163827   8.224621
    26  H    9.661645   8.696304   7.671048   8.958984   8.179410
    27  H    8.303090   7.011247   5.750020   7.103820   5.994466
    28  H    7.020393   6.256590   5.393841   6.729986   6.265209
    29  H    4.732789   3.766327   2.926133   4.193517   3.776964
    30  H    8.696381   8.044441   6.787920   8.928102   8.399274
    31  H   10.058378   9.428099   8.206067  10.273627   9.723967
    32  H    8.500697   7.979531   6.855462   8.901669   8.503214
    33  H    9.686886   8.728559   7.403098   9.280163   8.454253
    34  H    9.515615   8.668919   7.463250   9.251864   8.550896
    35  H    7.908098   6.732555   5.357532   7.096127   6.120500
    36  H    7.110515   6.380420   5.377613   7.009381   6.545836
    37  H    5.117140   4.129572   3.217673   4.530231   4.036785
    38  H    2.197349   2.834672   3.027041   4.192533   4.925581
    39  H    2.196909   2.832219   3.062832   4.159210   4.901705
    40  H    2.172820   3.479394   4.151164   4.707509   5.740547
    41  H    1.099677   2.136198   3.348785   2.822432   4.054782
    42  H    1.099702   2.136816   3.313814   2.868147   4.080422
    43  H    3.079656   2.222360   1.077394   3.266386   3.237218
    44  H    2.842489   2.154871   3.192644   1.015132   2.118860
    45  H    4.670866   3.295298   3.265514   2.161231   1.079011
    46  O    7.591851   6.113421   5.058625   5.756462   4.430746
    47  H    8.182233   6.688627   5.703285   6.214571   4.861297
    48  H    8.144490   6.689864   5.619661   6.363937   5.066156
    49  Mn   5.673685   4.243252   3.067913   4.185014   3.030571
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.600240   0.000000
    23  H    7.352538   1.772998   0.000000
    24  H    7.445613   1.766808   1.777666   0.000000
    25  H    7.243859   2.497844   2.543698   3.103150   0.000000
    26  H    7.318712   2.504042   3.100091   2.554097   1.757001
    27  H    4.998096   4.878571   3.890363   4.721381   2.808404
    28  H    5.413692   4.140964   3.770844   2.734312   3.862310
    29  H    2.957703   6.298056   5.371831   4.924579   5.414641
    30  H    7.066897   6.675156   4.958758   6.205867   6.705657
    31  H    8.433267   8.037320   6.401974   7.792514   8.052178
    32  H    7.253301   8.402083   6.662468   7.795728   8.299416
    33  H    7.217447   7.348613   5.728674   7.285105   6.635994
    34  H    7.393321   8.932390   7.240749   8.669013   8.223795
    35  H    4.897480   6.035321   4.470974   5.709757   4.711863
    36  H    5.518378   9.606753   7.853584   8.865042   8.775734
    37  H    3.169571   9.498813   7.883463   8.534012   8.330450
    38  H    4.408127  10.107803   8.726661   8.559480   9.773552
    39  H    4.416067   9.250869   8.090733   7.590338   9.058213
    40  H    5.510748  10.975095   9.769812   9.311297  10.794490
    41  H    4.327772  10.927547   9.867286   9.329172  10.301934
    42  H    4.316845  11.650259  10.386001  10.121068  10.925442
    43  H    2.183072   8.114553   6.718210   6.737978   7.363724
    44  H    3.192559  11.284469  10.202403   9.943504  10.039842
    45  H    2.173214  10.100726   9.041818   9.060802   8.427430
    46  O    3.830369   7.910097   6.784915   7.522038   5.800389
    47  H    4.416447   7.908449   6.972036   7.636285   5.636014
    48  H    4.453250   8.384578   7.184068   8.098950   6.295909
    49  Mn   2.014275   7.436106   6.155901   6.617110   5.774814
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.850969   0.000000
    28  H    2.857626   4.220308   0.000000
    29  H    4.958813   4.249453   2.560905   0.000000
    30  H    7.661522   5.759176   7.003073   6.801125   0.000000
    31  H    9.183334   7.065589   8.741293   8.488802   1.773653
    32  H    9.220184   6.961415   8.249820   7.578299   1.777295
    33  H    7.999043   5.187301   7.900716   7.521518   2.536787
    34  H    9.486000   6.475296   9.014159   8.223119   3.098669
    35  H    5.877154   2.582725   5.586985   5.017489   3.652491
    36  H    9.671749   6.599574   8.445387   6.969368   4.005856
    37  H    8.927538   5.859984   7.345356   5.316634   5.501730
    38  H    9.614746   8.172265   7.032378   5.067597   7.146763
    39  H    8.607950   7.827216   5.845243   4.104370   7.568044
    40  H   10.374922   9.423754   7.606728   5.779499   8.686699
    41  H    9.778662   8.759147   7.076896   4.903045   9.546835
    42  H   10.661810   9.061909   8.070508   5.721040   9.218957
    43  H    7.367328   5.542179   5.073373   2.882198   5.859502
    44  H    9.760819   8.008275   7.518170   5.033238   9.924320
    45  H    8.426794   6.127032   6.775680   4.430530   9.084883
    46  O    6.619617   3.054386   6.273280   4.982060   6.962748
    47  H    6.411091   3.099112   6.347889   5.272301   7.703851
    48  H    7.294304   3.547522   7.069480   5.806729   6.863460
    49  Mn   6.240139   3.206360   5.049623   3.253136   6.120306
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769138   0.000000
    33  H    2.497231   3.100161   0.000000
    34  H    2.501049   2.555896   1.756954   0.000000
    35  H    4.760593   4.567644   2.833808   3.923446   0.000000
    36  H    4.279859   2.976677   3.844176   2.762941   4.220182
    37  H    6.369972   5.028093   5.405641   4.921765   4.249717
    38  H    8.407897   6.772168   8.486850   8.182579   7.230466
    39  H    9.058958   7.591732   9.028821   9.054003   7.407024
    40  H   10.004091   8.392930  10.164730   9.923847   8.781042
    41  H   10.980697   9.464191  10.571906  10.500382   8.641541
    42  H   10.455408   8.827512  10.116808   9.767012   8.489989
    43  H    7.321066   5.958434   6.731193   6.817341   4.881348
    44  H   11.249288   9.845596  10.259835  10.181294   8.080538
    45  H   10.357760   9.227156   8.881998   9.018400   6.474902
    46  O    7.991815   7.506450   5.862008   6.478142   3.433837
    47  H    8.755527   8.367055   6.560130   7.305942   4.090369
    48  H    7.696664   7.292192   5.459759   5.968032   3.400404
    49  Mn   7.421668   6.591084   5.781813   6.264556   3.200665
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561962   0.000000
    38  H    5.839098   4.537106   0.000000
    39  H    6.993143   5.539029   1.783757   0.000000
    40  H    7.602745   6.206120   1.766931   1.768022   0.000000
    41  H    8.158199   6.105353   3.093734   2.536371   2.488480
    42  H    7.205201   5.223808   2.535729   3.093536   2.489123
    43  H    4.839748   3.098876   2.683087   2.773320   4.031847
    44  H    7.869227   5.374697   4.765661   4.716298   4.996615
    45  H    7.140359   4.638140   5.988794   5.955074   6.764868
    46  O    5.886141   4.495545   7.847619   7.930625   9.191122
    47  H    6.853220   5.444241   8.591086   8.531528   9.843938
    48  H    5.562585   4.464056   8.255660   8.513100   9.698113
    49  Mn   5.067845   3.275664   5.854106   5.867751   7.166289
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759787   0.000000
    43  H    3.857682   3.791814   0.000000
    44  H    2.845884   2.924006   4.225118   0.000000
    45  H    4.926200   4.963653   4.251013   2.553710   0.000000
    46  O    8.141328   8.058537   5.295291   6.531673   4.207122
    47  H    8.633740   8.688778   6.001833   6.922935   4.485507
    48  H    8.776516   8.527381   5.794603   7.132321   4.841941
    49  Mn   6.255731   6.240134   3.250940   5.103900   3.296637
                   46         47         48         49
    46  O    0.000000
    47  H    0.978744   0.000000
    48  H    0.976743   1.611904   0.000000
    49  Mn   2.066399   2.760058   2.721158   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.278557   -3.005848   -1.987978
      2          6           0        3.735150   -3.435349   -0.598040
      3          6           0        2.411982   -2.803441   -0.269406
      4          6           0        2.047788   -1.835885    0.651240
      5          7           0        1.228789   -3.094510   -0.966769
      6          6           0        0.210120   -2.330492   -0.480385
      7          7           0        0.674257   -1.544678    0.513776
      8          6           0        3.112239    3.891446   -2.097059
      9          6           0        2.999116    3.888951   -0.547870
     10          6           0        1.817599    3.107871   -0.043077
     11          6           0        1.713030    1.825398    0.468820
     12          7           0        0.499918    3.590122   -0.068988
     13          6           0       -0.348665    2.630692    0.402545
     14          7           0        0.362084    1.534836    0.745874
     15          6           0       -4.191854    0.159252   -3.154885
     16          6           0       -4.897111   -0.203579   -1.831484
     17          6           0       -3.951953   -0.303221   -0.663892
     18          6           0       -2.591186   -0.066103   -0.543349
     19          7           0       -4.361691   -0.692156    0.621137
     20          6           0       -3.287878   -0.692902    1.462698
     21          7           0       -2.181802   -0.313285    0.785565
     22          1           0        5.251134   -3.475791   -2.166407
     23          1           0        4.411538   -1.918952   -2.044545
     24          1           0        3.611143   -3.313157   -2.803266
     25          1           0        4.454232   -3.153797    0.178905
     26          1           0        3.647432   -4.529780   -0.557844
     27          1           0        2.669599   -1.353569    1.387789
     28          1           0        1.145781   -3.775096   -1.714659
     29          1           0       -0.804650   -2.364406   -0.840585
     30          1           0        3.210807    2.871755   -2.488014
     31          1           0        3.996709    4.459509   -2.402919
     32          1           0        2.238432    4.357210   -2.569786
     33          1           0        3.908206    3.452971   -0.119236
     34          1           0        2.947656    4.922836   -0.180294
     35          1           0        2.501659    1.110433    0.632170
     36          1           0        0.222846    4.513729   -0.384947
     37          1           0       -1.417142    2.747896    0.484490
     38          1           0       -3.695518    1.135852   -3.092611
     39          1           0       -3.448368   -0.597115   -3.435442
     40          1           0       -4.927178    0.215536   -3.963288
     41          1           0       -5.426090   -1.160278   -1.950639
     42          1           0       -5.667554    0.549334   -1.610385
     43          1           0       -1.899312    0.261701   -1.301394
     44          1           0       -5.311812   -0.934405    0.883965
     45          1           0       -3.341034   -0.955749    2.507853
     46          8           0        0.687612   -0.045566    3.308760
     47          1           0        0.924068   -0.798476    3.887687
     48          1           0        1.018851    0.796669    3.676111
     49         25           0       -0.304592   -0.160934    1.499831
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2084541      0.1588121      0.1245653
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2126.2959092589 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   52108.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000289   -0.001743   -0.001925 Ang=   0.30 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0640 S= 0.6463
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35760604     A.U. after   62 cycles
            NFock= 62  Conv=0.62D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0523 S= 0.6412
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0523,   after     0.7578
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   52108.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009005    0.000163053   -0.000181132
      3        6           0.000053706    0.000527717    0.000110669
      4        6           0.000149445   -0.000449972    0.000092490
      5        7           0.000023392   -0.000198886    0.000141613
      6        6           0.000417444   -0.000318559   -0.000251592
      7        7          -0.001678677   -0.000348807   -0.000528752
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000009592   -0.000090392   -0.000122396
     10        6          -0.000119117   -0.000010353   -0.000016323
     11        6           0.000002634    0.000526409   -0.000648884
     12        7           0.000123103   -0.000217369    0.000468013
     13        6           0.000002025    0.000183752   -0.000382020
     14        7           0.000344715    0.000268729    0.000173003
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000091023   -0.000044370   -0.000033976
     17        6          -0.000420084    0.000635691    0.000190386
     18        6           0.000455898   -0.000490576   -0.000129082
     19        7           0.000195993   -0.000473339   -0.000064996
     20        6          -0.000131405    0.000451694   -0.000389275
     21        7          -0.000372038    0.000474628    0.001536157
     22        1          -0.000084726   -0.000041713    0.000021894
     23        1           0.000033802   -0.000163626   -0.000029723
     24        1           0.000047953   -0.000022937    0.000038753
     25        1           0.000031078   -0.000085399   -0.000012664
     26        1          -0.000005709   -0.000034245    0.000043533
     27        1           0.000004887    0.000020419   -0.000063159
     28        1           0.000065396    0.000006049   -0.000115532
     29        1           0.000142460   -0.000015809   -0.000068597
     30        1           0.000016685    0.000178530   -0.000060504
     31        1          -0.000139241    0.000111830   -0.000001782
     32        1          -0.000001503    0.000026195    0.000002765
     33        1          -0.000066123    0.000080969   -0.000045228
     34        1          -0.000001359    0.000025367    0.000002140
     35        1          -0.000158193   -0.000268939    0.000328229
     36        1           0.000029887   -0.000046895    0.000057002
     37        1           0.000052434   -0.000063271   -0.000119916
     38        1           0.000017958   -0.000082410    0.000020691
     39        1          -0.000005000    0.000026975   -0.000008115
     40        1           0.000039624    0.000000052    0.000052487
     41        1           0.000009584   -0.000000586   -0.000044688
     42        1           0.000027752    0.000026981   -0.000006851
     43        1          -0.000122720   -0.000078810    0.000051842
     44        1          -0.000058053   -0.000083405    0.000039461
     45        1          -0.000084815   -0.000029867    0.000004657
     46        8          -0.001598126   -0.003092462    0.002088254
     47        1           0.000376494    0.000597302    0.000034491
     48        1           0.000318156    0.001502485   -0.000509085
     49       25           0.001915996    0.001035924   -0.001655113
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003092462 RMS     0.000505984

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001642818 RMS     0.000271634
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5    6
 DE= -2.58D-04 DEPred=-2.89D-04 R= 8.93D-01
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 2.4000D+00 5.0529D-01
 Trust test= 8.93D-01 RLast= 1.68D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00197   0.00230   0.00230   0.00230   0.00705
     Eigenvalues ---    0.00747   0.00748   0.00914   0.01382   0.01422
     Eigenvalues ---    0.01527   0.01717   0.01810   0.01856   0.01881
     Eigenvalues ---    0.01885   0.01906   0.01919   0.01962   0.02037
     Eigenvalues ---    0.02097   0.02108   0.02203   0.02269   0.02272
     Eigenvalues ---    0.02290   0.02379   0.02518   0.02847   0.03105
     Eigenvalues ---    0.03655   0.03928   0.04006   0.04097   0.04997
     Eigenvalues ---    0.05260   0.05303   0.05305   0.05333   0.05356
     Eigenvalues ---    0.05462   0.05553   0.05556   0.05570   0.06582
     Eigenvalues ---    0.08686   0.09447   0.09486   0.09495   0.11904
     Eigenvalues ---    0.12838   0.12893   0.12938   0.13109   0.14763
     Eigenvalues ---    0.15070   0.15831   0.15991   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16010   0.16019
     Eigenvalues ---    0.16114   0.16239   0.18949   0.20821   0.22116
     Eigenvalues ---    0.22731   0.22759   0.22838   0.23065   0.23265
     Eigenvalues ---    0.23568   0.23624   0.23938   0.24813   0.24883
     Eigenvalues ---    0.24979   0.27315   0.27318   0.28189   0.31750
     Eigenvalues ---    0.31882   0.32005   0.33737   0.33747   0.33872
     Eigenvalues ---    0.33876   0.33965   0.33974   0.33978   0.33992
     Eigenvalues ---    0.34076   0.34124   0.34190   0.34198   0.34252
     Eigenvalues ---    0.34275   0.34332   0.36158   0.36220   0.36339
     Eigenvalues ---    0.36342   0.36361   0.36432   0.38904   0.39326
     Eigenvalues ---    0.39931   0.42764   0.42877   0.43136   0.45050
     Eigenvalues ---    0.45116   0.45148   0.45153   0.45222   0.45305
     Eigenvalues ---    0.50248   0.50520   0.50775   0.51628   0.53332
     Eigenvalues ---    0.53410   0.53583   0.569651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-6.64388142D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.98114    0.26003   -0.06905   -0.11791   -0.05421
 Iteration  1 RMS(Cart)=  0.03731158 RMS(Int)=  0.00091197
 Iteration  2 RMS(Cart)=  0.00101136 RMS(Int)=  0.00032194
 Iteration  3 RMS(Cart)=  0.00000152 RMS(Int)=  0.00032194
 Iteration  4 RMS(Cart)=  0.00000015 RMS(Int)=  0.00032194
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00002   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00034   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00005   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00014   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00048   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00008   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00002   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00005   0.00000   0.00000   0.00000   5.93903
    R1        2.93467   0.00010  -0.00023   0.00031   0.00014   2.93481
    R2        2.06888   0.00010  -0.00017   0.00026   0.00014   2.06901
    R3        2.07201  -0.00017   0.00025  -0.00048  -0.00034   2.07167
    R4        2.07403   0.00006  -0.00008   0.00018   0.00014   2.07417
    R5        2.83968  -0.00010   0.00025   0.00012   0.00032   2.83999
    R6        2.07009  -0.00003   0.00013  -0.00005   0.00008   2.07016
    R7        2.07620   0.00003  -0.00009   0.00006  -0.00003   2.07617
    R8        2.61602  -0.00030   0.00044  -0.00086  -0.00052   2.61550
    R9        2.65302   0.00017  -0.00036   0.00031  -0.00002   2.65300
   R10        2.66598  -0.00035   0.00011  -0.00044  -0.00040   2.66558
   R11        2.03686   0.00005  -0.00024  -0.00006  -0.00031   2.03655
   R12        2.57584  -0.00002   0.00027  -0.00007   0.00025   2.57609
   R13        1.91733  -0.00009   0.00015  -0.00013   0.00002   1.91735
   R14        2.55028   0.00008  -0.00003   0.00018   0.00015   2.55043
   R15        2.03587   0.00011  -0.00003   0.00035   0.00032   2.03619
   R16        3.70560   0.00049  -0.00253   0.00190  -0.00071   3.70489
   R17        2.93534  -0.00007   0.00004  -0.00019  -0.00014   2.93520
   R18        2.07210  -0.00019   0.00021  -0.00065  -0.00058   2.07153
   R19        2.06883   0.00017  -0.00024   0.00053   0.00040   2.06922
   R20        2.07349   0.00001  -0.00005   0.00000  -0.00001   2.07348
   R21        2.84144  -0.00010   0.00041  -0.00027   0.00003   2.84147
   R22        2.07031   0.00004   0.00002   0.00017   0.00019   2.07050
   R23        2.07584   0.00002  -0.00007   0.00007   0.00000   2.07585
   R24        2.61692  -0.00028   0.00040  -0.00083  -0.00058   2.61634
   R25        2.65203   0.00023  -0.00029   0.00031   0.00005   2.65208
   R26        2.66327   0.00000  -0.00006   0.00044   0.00029   2.66356
   R27        2.03512   0.00023  -0.00060   0.00052  -0.00007   2.03504
   R28        2.57928   0.00007   0.00009  -0.00010   0.00001   2.57930
   R29        1.91754  -0.00001   0.00012   0.00000   0.00011   1.91765
   R30        2.55214  -0.00011   0.00040  -0.00034   0.00006   2.55220
   R31        2.03713   0.00005  -0.00001   0.00017   0.00016   2.03730
   R32        3.72642  -0.00002  -0.00135  -0.00247  -0.00396   3.72246
   R33        2.91559   0.00001  -0.00028  -0.00004  -0.00028   2.91530
   R34        2.07352  -0.00008   0.00012  -0.00027  -0.00020   2.07332
   R35        2.07317  -0.00002   0.00004  -0.00005  -0.00001   2.07316
   R36        2.06783   0.00007  -0.00014   0.00021   0.00010   2.06793
   R37        2.84498   0.00001   0.00008   0.00027   0.00032   2.84530
   R38        2.07809   0.00000   0.00000   0.00000   0.00000   2.07809
   R39        2.07814   0.00004   0.00001   0.00010   0.00011   2.07824
   R40        2.62015  -0.00022   0.00058  -0.00018   0.00033   2.62047
   R41        2.65266   0.00024  -0.00006   0.00047   0.00042   2.65308
   R42        2.66894  -0.00008   0.00013   0.00028   0.00037   2.66930
   R43        2.03598   0.00009  -0.00012   0.00025   0.00013   2.03611
   R44        2.57814   0.00006  -0.00066  -0.00019  -0.00082   2.57732
   R45        1.91832  -0.00004   0.00010  -0.00006   0.00005   1.91837
   R46        2.55359  -0.00010   0.00079  -0.00017   0.00062   2.55422
   R47        2.03904   0.00000   0.00008   0.00003   0.00011   2.03915
   R48        3.80643   0.00000  -0.00223   0.00018  -0.00210   3.80433
   R49        1.84956  -0.00057   0.00094  -0.00154  -0.00060   1.84896
   R50        1.84578   0.00141  -0.00220  -0.00010  -0.00230   1.84347
   R51        3.90493  -0.00109  -0.00971  -0.02060  -0.03031   3.87462
    A1        1.91559   0.00002  -0.00018  -0.00017  -0.00039   1.91520
    A2        1.94203  -0.00003   0.00023   0.00001   0.00028   1.94232
    A3        1.95480  -0.00002   0.00014  -0.00007   0.00003   1.95482
    A4        1.88531   0.00001   0.00000   0.00018   0.00022   1.88553
    A5        1.87440   0.00000  -0.00012   0.00011  -0.00006   1.87434
    A6        1.88913   0.00002  -0.00009  -0.00004  -0.00008   1.88905
    A7        1.96877  -0.00023   0.00097   0.00016   0.00098   1.96975
    A8        1.91136   0.00006  -0.00032   0.00002  -0.00032   1.91104
    A9        1.91366   0.00007   0.00008  -0.00003   0.00017   1.91382
   A10        1.89106   0.00008  -0.00055   0.00011  -0.00039   1.89066
   A11        1.91834   0.00008  -0.00027   0.00004  -0.00019   1.91815
   A12        1.85718  -0.00005   0.00002  -0.00033  -0.00033   1.85686
   A13        2.30636  -0.00021  -0.00032  -0.00139  -0.00183   2.30454
   A14        2.14871   0.00006   0.00063   0.00123   0.00196   2.15067
   A15        1.82713   0.00015  -0.00028   0.00028   0.00001   1.82713
   A16        1.91305  -0.00007   0.00045  -0.00037   0.00009   1.91314
   A17        2.23374   0.00007  -0.00057  -0.00056  -0.00114   2.23260
   A18        2.13635   0.00000   0.00013   0.00095   0.00107   2.13742
   A19        1.91387  -0.00014   0.00002   0.00011   0.00011   1.91398
   A20        2.18239   0.00012  -0.00005   0.00063   0.00058   2.18297
   A21        2.18691   0.00002   0.00005  -0.00075  -0.00069   2.18622
   A22        1.90944  -0.00015   0.00040  -0.00082  -0.00048   1.90897
   A23        2.17363   0.00015  -0.00017   0.00063   0.00046   2.17410
   A24        2.20009   0.00000  -0.00017   0.00018   0.00002   2.20011
   A25        1.86129   0.00021  -0.00056   0.00080   0.00026   1.86155
   A26        2.19280   0.00046   0.00450   0.00260   0.00685   2.19965
   A27        2.22641  -0.00068  -0.00367  -0.00340  -0.00690   2.21951
   A28        1.93976   0.00003  -0.00011   0.00059   0.00056   1.94032
   A29        1.91592  -0.00008   0.00002  -0.00101  -0.00105   1.91487
   A30        1.95236   0.00001   0.00002   0.00000   0.00001   1.95237
   A31        1.88630   0.00003   0.00001   0.00018   0.00021   1.88651
   A32        1.88886   0.00000  -0.00015   0.00023   0.00015   1.88901
   A33        1.87838   0.00002   0.00021   0.00001   0.00014   1.87852
   A34        1.97456  -0.00014   0.00109  -0.00044   0.00037   1.97494
   A35        1.90754  -0.00002  -0.00016  -0.00046  -0.00061   1.90693
   A36        1.91307   0.00010  -0.00039   0.00060   0.00038   1.91345
   A37        1.89016   0.00009  -0.00037   0.00080   0.00050   1.89066
   A38        1.91746   0.00003  -0.00032  -0.00012  -0.00037   1.91709
   A39        1.85720  -0.00005   0.00010  -0.00038  -0.00031   1.85688
   A40        2.29763  -0.00027  -0.00025  -0.00053  -0.00098   2.29666
   A41        2.15686   0.00030   0.00017   0.00099   0.00129   2.15815
   A42        1.82778  -0.00003   0.00012  -0.00059  -0.00043   1.82734
   A43        1.91344   0.00003   0.00006   0.00017   0.00021   1.91365
   A44        2.23394  -0.00005   0.00062  -0.00124  -0.00073   2.23321
   A45        2.13561   0.00002  -0.00028   0.00095   0.00056   2.13616
   A46        1.91327   0.00000  -0.00011   0.00090   0.00075   1.91402
   A47        2.18328   0.00003   0.00000  -0.00021  -0.00020   2.18308
   A48        2.18661  -0.00003   0.00010  -0.00069  -0.00057   2.18604
   A49        1.90817  -0.00012   0.00021  -0.00089  -0.00075   1.90742
   A50        2.17252   0.00017  -0.00068   0.00097   0.00030   2.17282
   A51        2.20250  -0.00005   0.00050  -0.00007   0.00044   2.20294
   A52        1.86210   0.00013  -0.00025   0.00043   0.00023   1.86233
   A53        2.18527  -0.00031   0.00095  -0.00022   0.00036   2.18564
   A54        2.23580   0.00018  -0.00065  -0.00020  -0.00061   2.23518
   A55        1.94700   0.00003  -0.00004   0.00025   0.00022   1.94723
   A56        1.94658   0.00000   0.00011   0.00002   0.00011   1.94670
   A57        1.91624   0.00000  -0.00015   0.00008  -0.00010   1.91614
   A58        1.89820  -0.00003  -0.00012  -0.00036  -0.00044   1.89776
   A59        1.87561  -0.00001   0.00005  -0.00002   0.00004   1.87565
   A60        1.87752   0.00000   0.00016   0.00002   0.00017   1.87769
   A61        1.97559  -0.00001   0.00098   0.00129   0.00219   1.97777
   A62        1.90873   0.00001  -0.00020   0.00011  -0.00004   1.90869
   A63        1.90890   0.00002  -0.00018  -0.00022  -0.00039   1.90850
   A64        1.90546  -0.00003  -0.00041  -0.00045  -0.00084   1.90462
   A65        1.90627   0.00001  -0.00031  -0.00063  -0.00092   1.90535
   A66        1.85502  -0.00001   0.00007  -0.00021  -0.00014   1.85488
   A67        2.30804   0.00020   0.00142   0.00228   0.00359   2.31163
   A68        2.14726  -0.00022  -0.00146  -0.00234  -0.00370   2.14356
   A69        1.82789   0.00001   0.00004   0.00007   0.00011   1.82799
   A70        1.91384   0.00002  -0.00031  -0.00028  -0.00055   1.91328
   A71        2.24095   0.00004   0.00042   0.00026   0.00065   2.24161
   A72        2.12838  -0.00007  -0.00010   0.00003  -0.00009   2.12829
   A73        1.91250  -0.00009   0.00033   0.00005   0.00037   1.91287
   A74        2.18503   0.00004  -0.00035  -0.00003  -0.00037   2.18466
   A75        2.18565   0.00005   0.00001  -0.00002  -0.00001   2.18564
   A76        1.91240  -0.00005  -0.00012  -0.00015  -0.00029   1.91211
   A77        2.16380   0.00010  -0.00001   0.00072   0.00072   2.16452
   A78        2.20698  -0.00005   0.00012  -0.00056  -0.00043   2.20655
   A79        1.85814   0.00010   0.00005   0.00033   0.00039   1.85853
   A80        2.20254   0.00067   0.00606   0.00381   0.00967   2.21222
   A81        2.22230  -0.00078  -0.00598  -0.00412  -0.00998   2.21233
   A82        1.93792   0.00012   0.00358  -0.00187  -0.00122   1.93670
   A83        2.20291   0.00052   0.00363   0.00778   0.00849   2.21141
   A84        2.14149  -0.00062  -0.00016  -0.00506  -0.00815   2.13334
   A85        1.81915   0.00067  -0.00184   0.00905   0.00634   1.82549
   A86        1.80650   0.00011   0.00096   0.00087   0.00211   1.80861
   A87        1.81307  -0.00148  -0.00803  -0.01833  -0.02657   1.78650
   A88        1.81784  -0.00066   0.00162  -0.00439  -0.00269   1.81515
   A89        1.69548  -0.00029  -0.00990  -0.00243  -0.01234   1.68314
   A90        2.43739   0.00164   0.01381   0.01659   0.03046   2.46785
    D1        3.11972   0.00000  -0.00054   0.00024  -0.00028   3.11944
    D2        1.01224   0.00001  -0.00027  -0.00002  -0.00021   1.01203
    D3       -1.01942  -0.00001  -0.00016   0.00038   0.00028  -1.01914
    D4        1.03392  -0.00001  -0.00058   0.00012  -0.00049   1.03343
    D5       -1.07356   0.00000  -0.00031  -0.00014  -0.00041  -1.07397
    D6       -3.10522  -0.00002  -0.00019   0.00026   0.00007  -3.10514
    D7       -1.08319   0.00000  -0.00072   0.00022  -0.00060  -1.08379
    D8        3.09251   0.00002  -0.00045  -0.00004  -0.00052   3.09199
    D9        1.06085   0.00000  -0.00034   0.00036  -0.00004   1.06082
   D10       -1.92012   0.00005  -0.00537   0.00872   0.00348  -1.91664
   D11        1.16606   0.00009  -0.00453   0.01207   0.00763   1.17369
   D12        0.19892   0.00003  -0.00552   0.00892   0.00343   0.20235
   D13       -2.99808   0.00007  -0.00468   0.01227   0.00758  -2.99051
   D14        2.22164   0.00006  -0.00596   0.00862   0.00272   2.22436
   D15       -0.97536   0.00010  -0.00512   0.01197   0.00686  -0.96850
   D16        3.09185  -0.00024   0.00099  -0.00004   0.00083   3.09268
   D17       -0.06079   0.00004   0.00243   0.00186   0.00427  -0.05652
   D18       -0.00176  -0.00027   0.00024  -0.00297  -0.00282  -0.00458
   D19        3.12878   0.00001   0.00168  -0.00107   0.00063   3.12940
   D20       -3.09766   0.00013  -0.00077  -0.00029  -0.00098  -3.09864
   D21        0.05047   0.00009  -0.00258   0.00178  -0.00077   0.04971
   D22        0.00147   0.00015  -0.00014   0.00221   0.00213   0.00360
   D23       -3.13358   0.00011  -0.00195   0.00429   0.00234  -3.13124
   D24        0.00144   0.00030  -0.00026   0.00269   0.00252   0.00396
   D25       -3.06628   0.00032  -0.00291   0.00282   0.00000  -3.06628
   D26       -3.12984   0.00004  -0.00160   0.00092  -0.00068  -3.13052
   D27        0.08563   0.00006  -0.00425   0.00106  -0.00320   0.08243
   D28       -0.00063   0.00003  -0.00002  -0.00061  -0.00062  -0.00125
   D29       -3.13647  -0.00004  -0.00372   0.00115  -0.00266  -3.13913
   D30        3.13441   0.00007   0.00180  -0.00269  -0.00083   3.13357
   D31       -0.00143  -0.00001  -0.00191  -0.00093  -0.00287  -0.00430
   D32       -0.00048  -0.00020   0.00017  -0.00124  -0.00114  -0.00162
   D33        3.06537  -0.00016   0.00347  -0.00104   0.00219   3.06756
   D34        3.13525  -0.00012   0.00394  -0.00303   0.00094   3.13619
   D35       -0.08209  -0.00007   0.00724  -0.00283   0.00427  -0.07782
   D36        1.23765  -0.00029  -0.02701  -0.01486  -0.04189   1.19576
   D37        3.13455  -0.00073  -0.02554  -0.01625  -0.04190   3.09265
   D38       -0.52922   0.00028  -0.01292  -0.00935  -0.02236  -0.55159
   D39       -1.81462  -0.00032  -0.03054  -0.01495  -0.04540  -1.86001
   D40        0.08228  -0.00076  -0.02907  -0.01634  -0.04541   0.03687
   D41        2.70169   0.00025  -0.01645  -0.00944  -0.02587   2.67582
   D42       -1.03966  -0.00001  -0.00059   0.00027  -0.00031  -1.03998
   D43        1.06783   0.00000  -0.00045   0.00067   0.00014   1.06797
   D44        3.09699  -0.00002  -0.00065   0.00029  -0.00037   3.09661
   D45       -3.12547   0.00000  -0.00055   0.00033  -0.00024  -3.12572
   D46       -1.01797   0.00000  -0.00041   0.00073   0.00021  -1.01777
   D47        1.01118  -0.00001  -0.00060   0.00035  -0.00031   1.01087
   D48        1.07379   0.00002  -0.00084   0.00098   0.00028   1.07406
   D49       -3.10190   0.00003  -0.00071   0.00138   0.00073  -3.10117
   D50       -1.07274   0.00001  -0.00090   0.00100   0.00022  -1.07253
   D51        1.73831  -0.00014  -0.00494  -0.01278  -0.01787   1.72044
   D52       -1.34987  -0.00009  -0.00543  -0.00899  -0.01451  -1.36438
   D53       -0.37902  -0.00008  -0.00518  -0.01247  -0.01769  -0.39671
   D54        2.81599  -0.00003  -0.00568  -0.00868  -0.01433   2.80166
   D55       -2.40077  -0.00010  -0.00491  -0.01240  -0.01739  -2.41817
   D56        0.79423  -0.00005  -0.00541  -0.00861  -0.01404   0.78019
   D57       -3.09430   0.00001  -0.00415   0.00195  -0.00205  -3.09635
   D58        0.02630  -0.00021   0.00451  -0.00464  -0.00014   0.02616
   D59        0.00129  -0.00002  -0.00372  -0.00127  -0.00490  -0.00361
   D60        3.12189  -0.00025   0.00494  -0.00787  -0.00298   3.11891
   D61        3.09602   0.00014   0.00434   0.00023   0.00447   3.10049
   D62       -0.05179  -0.00001   0.00291  -0.00108   0.00178  -0.05001
   D63       -0.00431   0.00018   0.00397   0.00317   0.00709   0.00278
   D64        3.13107   0.00004   0.00255   0.00186   0.00441   3.13547
   D65        0.00216  -0.00014   0.00217  -0.00106   0.00101   0.00317
   D66       -3.13414  -0.00010   0.00676  -0.00254   0.00405  -3.13010
   D67       -3.11984   0.00006  -0.00589   0.00512  -0.00077  -3.12060
   D68        0.02704   0.00011  -0.00130   0.00364   0.00227   0.02932
   D69        0.00588  -0.00028  -0.00278  -0.00399  -0.00678  -0.00090
   D70       -3.13918  -0.00010   0.00132  -0.00079   0.00059  -3.13859
   D71       -3.12948  -0.00014  -0.00135  -0.00268  -0.00409  -3.13357
   D72        0.00865   0.00005   0.00275   0.00052   0.00328   0.01192
   D73       -0.00488   0.00026   0.00039   0.00307   0.00352  -0.00136
   D74        3.13122   0.00021  -0.00441   0.00461   0.00037   3.13160
   D75        3.14025   0.00007  -0.00378  -0.00020  -0.00400   3.13625
   D76       -0.00684   0.00002  -0.00858   0.00134  -0.00715  -0.01399
   D77       -0.76091   0.00041   0.02320   0.00637   0.02966  -0.73124
   D78       -2.64944   0.00029   0.02221   0.00381   0.02610  -2.62333
   D79        1.09496  -0.00109   0.01100  -0.01178  -0.00071   1.09424
   D80        2.38712   0.00047   0.02881   0.00457   0.03336   2.42048
   D81        0.49859   0.00035   0.02782   0.00200   0.02980   0.52839
   D82       -2.04020  -0.00103   0.01661  -0.01359   0.00298  -2.03722
   D83       -1.06557  -0.00001  -0.00041  -0.00074  -0.00116  -1.06672
   D84        3.08904   0.00002  -0.00040  -0.00114  -0.00155   3.08749
   D85        1.06419   0.00001  -0.00028  -0.00083  -0.00113   1.06306
   D86        1.06096  -0.00003  -0.00052  -0.00102  -0.00149   1.05946
   D87       -1.06762   0.00001  -0.00051  -0.00141  -0.00188  -1.06951
   D88       -3.09248   0.00000  -0.00038  -0.00110  -0.00147  -3.09394
   D89        3.14035  -0.00002  -0.00035  -0.00092  -0.00128   3.13907
   D90        1.01177   0.00001  -0.00034  -0.00132  -0.00167   1.01010
   D91       -1.01309   0.00000  -0.00021  -0.00101  -0.00125  -1.01434
   D92        0.06604  -0.00002   0.00248   0.00057   0.00303   0.06907
   D93       -3.07938   0.00011   0.00325   0.00383   0.00703  -3.07235
   D94        2.19644  -0.00003   0.00259   0.00127   0.00386   2.20030
   D95       -0.94897   0.00010   0.00335   0.00454   0.00786  -0.94111
   D96       -2.06518  -0.00005   0.00227   0.00042   0.00271  -2.06247
   D97        1.07259   0.00008   0.00304   0.00369   0.00671   1.07930
   D98       -3.13925  -0.00001  -0.00156  -0.00050  -0.00208  -3.14133
   D99        0.00839  -0.00002  -0.00243  -0.00254  -0.00494   0.00345
   D100       0.00565  -0.00012  -0.00222  -0.00332  -0.00555   0.00010
   D101      -3.12989  -0.00013  -0.00309  -0.00536  -0.00841  -3.13830
   D102       3.13822   0.00006   0.00191   0.00139   0.00333   3.14155
   D103      -0.00479   0.00000  -0.00056   0.00051  -0.00002  -0.00481
   D104      -0.00630   0.00016   0.00249   0.00390   0.00639   0.00009
   D105       3.13388   0.00010   0.00003   0.00301   0.00304   3.13692
   D106      -0.00303   0.00004   0.00118   0.00158   0.00276  -0.00026
   D107       3.11828  -0.00001   0.00477   0.00253   0.00750   3.12577
   D108       3.13298   0.00005   0.00199   0.00347   0.00540   3.13838
   D109      -0.02890  -0.00001   0.00558   0.00442   0.01014  -0.01876
   D110       0.00468  -0.00014  -0.00186  -0.00308  -0.00494  -0.00027
   D111       3.14107  -0.00003  -0.00176  -0.00061  -0.00234   3.13874
   D112      -3.13550  -0.00008   0.00061  -0.00220  -0.00159  -3.13709
   D113       0.00090   0.00003   0.00071   0.00028   0.00101   0.00191
   D114      -0.00103   0.00006   0.00043   0.00093   0.00135   0.00032
   D115      -3.12203   0.00009  -0.00365  -0.00016  -0.00369  -3.12571
   D116      -3.13726  -0.00006   0.00032  -0.00163  -0.00134  -3.13860
   D117       0.02492  -0.00002  -0.00375  -0.00272  -0.00637   0.01855
   D118      -1.11859  -0.00021  -0.01016  -0.00159  -0.01137  -1.12996
   D119       0.77928   0.00033  -0.01129   0.00705  -0.00467   0.77461
   D120       2.86789   0.00039  -0.01369   0.01200  -0.00177   2.86612
   D121       1.99853  -0.00026  -0.00556  -0.00036  -0.00552   1.99301
   D122      -2.38678   0.00028  -0.00669   0.00828   0.00118  -2.38560
   D123      -0.29818   0.00034  -0.00909   0.01323   0.00408  -0.29409
   D124      -0.86546  -0.00002   0.10372   0.01135   0.11526  -0.75021
   D125      -2.72647  -0.00033   0.11119   0.00631   0.11721  -2.60926
   D126       1.42943  -0.00018   0.11026   0.00307   0.11329   1.54272
   D127       2.22744   0.00052   0.05922   0.03534   0.09484   2.32228
   D128       0.36643   0.00020   0.06669   0.03030   0.09680   0.46323
   D129      -1.76085   0.00035   0.06576   0.02706   0.09287  -1.66797
         Item               Value     Threshold  Converged?
 Maximum Force            0.001644     0.000450     NO 
 RMS     Force            0.000273     0.000300     YES
 Maximum Displacement     0.263032     0.001800     NO 
 RMS     Displacement     0.037285     0.001200     NO 
 Predicted change in Energy=-1.891289D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.943491   -3.305602    0.336097
      3          6           0       -2.592630   -2.719486    0.035723
      4          6           0       -2.185817   -1.731407   -0.843958
      5          7           0       -1.423319   -3.092927    0.717049
      6          6           0       -0.371819   -2.353839    0.262702
      7          7           0       -0.801342   -1.505892   -0.695418
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.987774    3.975104    0.421183
     10          6           0       -1.817383    3.171925   -0.074826
     11          6           0       -1.735083    1.889393   -0.589798
     12          7           0       -0.489550    3.624240   -0.031708
     13          6           0        0.342698    2.651345   -0.504788
     14          7           0       -0.388219    1.571928   -0.857837
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.761426   -0.343816    1.824471
     17          6           0        3.833974   -0.403172    0.639841
     18          6           0        2.482382   -0.129174    0.494761
     19          7           0        4.259012   -0.791854   -0.640530
     20          6           0        3.204942   -0.749446   -1.504969
     21          7           0        2.095398   -0.347301   -0.846104
     22          1           0       -5.468173   -3.341661    1.895886
     23          1           0       -4.561477   -1.819045    1.838818
     24          1           0       -3.826188   -3.275152    2.545003
     25          1           0       -4.645983   -2.963185   -0.431587
     26          1           0       -3.903014   -4.400377    0.253135
     27          1           0       -2.786722   -1.191098   -1.556988
     28          1           0       -1.369685   -3.808886    1.433967
     29          1           0        0.640369   -2.446432    0.620360
     30          1           0       -3.264213    2.931867    2.339351
     31          1           0       -4.006690    4.540993    2.265242
     32          1           0       -2.255171    4.389351    2.465065
     33          1           0       -3.899819    3.570771   -0.031763
     34          1           0       -2.902283    5.013184    0.072238
     35          1           0       -2.537512    1.192248   -0.762443
     36          1           0       -0.195351    4.539140    0.294138
     37          1           0        1.414369    2.745635   -0.574878
     38          1           0        3.575716    1.006464    3.088962
     39          1           0        3.278748   -0.724246    3.400257
     40          1           0        4.770132    0.041131    3.962736
     41          1           0        5.265101   -1.314895    1.936761
     42          1           0        5.553388    0.393115    1.626484
     43          1           0        1.782327    0.203556    1.243187
     44          1           0        5.207117   -1.059170   -0.885848
     45          1           0        3.272489   -1.000987   -2.552135
     46          8           0       -0.729005    0.038473   -3.411700
     47          1           0       -1.067364   -0.694432   -3.964583
     48          1           0       -0.964427    0.903424   -3.796519
     49         25           0        0.248478   -0.130469   -1.617275
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553036   0.000000
     3  C    2.546330   1.502858   0.000000
     4  C    3.647033   2.638188   1.384065   0.000000
     5  N    3.224123   2.557660   1.403906   2.207234   0.000000
     6  C    4.396227   3.697037   2.262127   2.214206   1.363208
     7  N    4.625228   3.765114   2.283876   1.410564   2.213730
     8  C    6.996060   7.485393   6.968839   6.413161   7.358487
     9  C    7.163869   7.343658   6.717310   5.899829   7.245144
    10  C    6.878677   6.829901   5.943228   4.976945   6.326984
    11  C    5.995466   5.720342   4.729527   3.657588   5.160287
    12  N    7.854128   7.751626   6.683588   5.676269   6.822968
    13  C    7.690996   7.386726   6.144439   5.071188   6.132566
    14  N    6.596729   6.152701   4.906537   3.760794   5.031160
    15  C    9.117422   9.096371   7.823639   7.601531   6.742780
    16  C    9.586230   9.314667   7.932563   7.570344   6.858211
    17  C    8.747852   8.306944   6.857952   6.340642   5.905918
    18  C    7.594600   7.169848   5.716308   5.113844   4.907927
    19  N    9.296756   8.634453   7.149691   6.516131   6.279080
    20  C    8.612292   7.811758   6.314003   5.519191   5.643586
    21  N    7.511009   6.827689   5.327522   4.499395   4.728983
    22  H    1.094874   2.181489   3.480813   4.568755   4.220470
    23  H    1.096280   2.202255   2.817500   3.584513   3.567798
    24  H    1.097605   2.212228   2.850775   4.069278   3.024633
    25  H    2.178880   1.095483   2.119913   2.782040   3.423706
    26  H    2.183286   1.098660   2.142375   3.357943   2.841396
    27  H    4.082445   3.064803   2.215936   1.077698   3.262985
    28  H    3.248202   2.843078   2.153479   3.189189   1.014615
    29  H    5.256955   4.672339   3.296762   3.262332   2.164743
    30  H    5.993625   6.586385   6.139668   5.748262   6.505298
    31  H    7.481627   8.080510   7.725599   7.233651   8.206549
    32  H    7.661455   8.160590   7.520049   6.958313   7.728649
    33  H    6.740705   6.886344   6.425001   5.631214   7.148332
    34  H    8.245703   8.387845   7.738954   6.844140   8.265117
    35  H    5.179186   4.838825   3.992715   2.945861   4.668303
    36  H    8.709731   8.694267   7.648619   6.676599   7.741783
    37  H    8.485468   8.133511   6.804147   5.751317   6.618939
    38  H    9.053010   9.094540   7.826459   7.493935   6.886314
    39  H    8.224836   8.259129   7.055079   6.992081   5.909288
    40  H    9.955529  10.014009   8.789352   8.638948   7.662613
    41  H    9.871662   9.556318   8.205532   7.963797   7.027379
    42  H   10.558430  10.273088   8.864334   8.397141   7.852006
    43  H    7.005889   6.776577   5.398369   4.883280   4.628152
    44  H   10.200936   9.501223   8.027577   7.423552   7.118155
    45  H    9.060003   8.107004   6.637007   5.765803   6.092158
    46  O    7.017953   5.963367   4.792094   3.442104   5.228223
    47  H    7.003721   5.795358   4.736004   3.473407   5.272302
    48  H    7.582901   6.608270   5.519294   4.141467   6.045966
    49  Mn   6.426182   5.609789   4.184173   3.014434   4.125546
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349629   0.000000
     8  C    7.093406   6.506631   0.000000
     9  C    6.850099   6.005713   1.553242   0.000000
    10  C    5.721683   4.826950   2.551526   1.503641   0.000000
    11  C    4.537650   3.522923   3.571334   2.634674   1.384507
    12  N    5.986482   5.182275   3.329392   2.563073   1.403421
    13  C    5.113849   4.315992   4.458609   3.701594   2.263144
    14  N    4.082588   3.109666   4.602615   3.764151   2.283770
    15  C    5.781836   6.367498   8.270311   8.517548   7.395034
    16  C    5.729705   6.216482   8.988311   8.981781   7.697304
    17  C    4.651454   4.948238   8.322632   8.108844   6.725318
    18  C    3.626217   3.754293   7.096355   6.839087   5.450657
    19  N    4.969931   5.110777   9.162200   8.738823   7.276959
    20  C    4.300227   4.156669   8.621664   8.023788   6.530407
    21  N    3.367908   3.123482   7.330771   6.791748   5.318805
    22  H    5.442050   5.644840   7.661644   7.865251   7.722614
    23  H    4.508147   4.545221   5.949479   6.169149   6.008483
    24  H    4.241508   4.772872   7.285908   7.601300   7.243177
    25  H    4.372851   4.120022   7.476998   7.184478   6.765193
    26  H    4.081390   4.347202   8.563849   8.427015   7.861118
    27  H    3.239598   2.187037   6.246527   5.535632   4.708757
    28  H    2.117725   3.187644   7.978608   8.014639   7.156019
    29  H    1.077505   2.166660   7.550635   7.378294   6.171691
    30  H    6.373156   5.913481   1.096205   2.200938   2.824747
    31  H    8.047432   7.456847   1.094985   2.181507   3.484728
    32  H    7.339485   6.845156   1.097238   2.210376   2.850408
    33  H    6.901776   5.984439   2.176164   1.095660   2.120725
    34  H    7.791827   6.892140   2.183065   1.098491   2.142165
    35  H    4.279707   3.209165   3.928868   3.057448   2.215970
    36  H    6.895309   6.155392   3.429526   2.851649   2.153229
    37  H    5.467782   4.795767   5.346781   4.677883   3.297877
    38  H    5.904440   6.308097   7.411552   7.681749   6.616970
    39  H    5.081974   5.833751   8.064158   8.380219   7.295677
    40  H    6.772429   7.425160   9.040245   9.391690   8.336614
    41  H    5.971327   6.615631   9.912899   9.919225   8.622043
    42  H    6.671862   7.027094   9.392662   9.339960   8.058816
    43  H    3.484533   3.654551   6.223931   6.136295   4.848328
    44  H    5.841221   6.028052  10.139383   9.706105   8.240360
    45  H    4.799426   4.505377   9.273227   8.531881   7.032571
    46  O    4.399088   3.125458   7.074134   5.940546   4.705085
    47  H    4.594274   3.378858   7.814317   6.687861   5.535473
    48  H    5.238151   3.930424   6.872390   5.596263   4.441242
    49  Mn   2.976988   1.960543   6.400081   5.611093   4.189598
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207377   0.000000
    13  C    2.214717   1.364904   0.000000
    14  N    1.409493   2.214665   1.350565   0.000000
    15  C    7.131526   6.607745   5.827523   6.171304   0.000000
    16  C    7.281521   6.838393   5.824225   6.114221   1.542712
    17  C    6.146728   5.946754   4.777998   4.896016   2.546743
    18  C    4.799780   4.816395   3.648100   3.600503   3.078596
    19  N    6.566645   6.513170   5.216470   5.218375   3.874613
    20  C    5.674933   5.911759   4.556116   4.326473   4.784944
    21  N    4.443094   4.808153   3.490034   3.138779   4.455108
    22  H    6.890465   8.776450   8.685941   7.585003  10.166075
    23  H    5.257299   7.050448   7.037600   6.015541   8.896955
    24  H    6.393139   8.085432   7.861566   6.847856   8.553465
    25  H    5.660908   7.799359   7.511008   6.235181   9.859162
    26  H    6.706092   8.725099   8.266033   7.018295   9.541701
    27  H    3.395707   5.548960   5.066040   3.725042   8.380358
    28  H    6.058013   7.627201   6.958851   5.930328   6.847066
    29  H    5.089856   6.209265   5.228949   4.403439   4.901677
    30  H    3.464809   3.714843   4.601915   4.510298   7.910824
    31  H    4.510258   4.299615   5.491903   5.626926   9.278115
    32  H    3.981516   3.152252   4.311568   4.739732   7.699544
    33  H    2.797234   3.410689   4.366698   4.124210   9.265173
    34  H    3.399812   2.785902   4.054768   4.362087   9.092335
    35  H    1.076898   3.262316   3.238975   2.184655   7.744259
    36  H    3.189557   1.014776   2.119327   3.188823   6.823189
    37  H    3.263804   2.166076   1.078092   2.169557   5.309745
    38  H    6.520539   5.754799   5.106181   5.622255   1.097152
    39  H    6.920271   6.699834   5.938383   6.070455   1.097069
    40  H    8.152267   7.513888   6.809858   7.224255   1.094304
    41  H    8.102688   7.834918   6.776598   6.935673   2.171179
    42  H    7.763541   7.050310   6.065742   6.547072   2.171104
    43  H    4.309762   4.299751   3.334610   3.316325   2.960905
    44  H    7.548233   7.424008   6.129903   6.183143   4.328495
    45  H    6.105804   6.472882   5.110267   4.784487   5.836594
    46  O    3.521538   4.933499   4.052874   2.998306   8.109320
    47  H    4.302462   5.869608   5.015245   3.905060   8.784377
    48  H    3.442253   4.669277   3.949595   3.068349   8.604845
    49  Mn   3.011655   4.142046   2.997498   1.969843   6.090967
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505668   0.000000
    18  C    2.647308   1.386695   0.000000
    19  N    2.555266   1.403952   2.210078   0.000000
    20  C    3.697614   2.261813   2.214893   1.363861   0.000000
    21  N    3.773550   2.287750   1.412535   2.218357   1.351633
    22  H   10.660059   9.835766   8.688760  10.370778   9.669970
    23  H    9.438911   8.598014   7.367368   9.219724   8.523041
    24  H    9.102693   8.399762   7.341576   9.037967   8.498133
    25  H   10.022487   8.922516   7.726793   9.168275   8.227382
    26  H    9.695220   8.717119   7.686016   8.968765   8.181886
    27  H    8.314246   7.020007   5.753330   7.116295   6.008145
    28  H    7.053348   6.269576   5.409326   6.714778   6.238968
    29  H    4.780585   3.791359   2.962849   4.173973   3.738157
    30  H    8.683668   8.024654   6.767262   8.907564   8.377400
    31  H   10.046665   9.410775   8.188596  10.256928   9.706228
    32  H    8.487984   7.960993   6.836927   8.883928   8.484176
    33  H    9.684357   8.720942   7.395898   9.271980   8.444658
    34  H    9.513159   8.662346   7.457679   9.246115   8.543634
    35  H    7.894689   6.716219   5.340979   7.081261   6.107152
    36  H    7.124242   6.386033   5.385504   7.009597   6.539719
    37  H    5.148240   4.152712   3.247969   4.539838   4.035693
    38  H    2.197294   2.837598   3.035611   4.196421   4.932028
    39  H    2.196853   2.833947   3.070866   4.158539   4.905846
    40  H    2.172657   3.480722   4.158084   4.705865   5.742006
    41  H    1.099678   2.135735   3.350944   2.815709   4.050863
    42  H    1.099759   2.136334   3.314312   2.866865   4.077578
    43  H    3.084241   2.222926   1.077464   3.266987   3.237964
    44  H    2.838345   2.154898   3.192986   1.015157   2.118477
    45  H    4.669420   3.295657   3.266175   2.161295   1.079069
    46  O    7.596609   6.118073   5.059797   5.766207   4.442115
    47  H    8.222583   6.731172   5.727649   6.279260   4.930044
    48  H    8.120131   6.664319   5.600164   6.333921   5.036549
    49  Mn   5.679598   4.245553   3.074252   4.180412   3.022653
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.584422   0.000000
    23  H    7.327266   1.773051   0.000000
    24  H    7.425436   1.766887   1.777525   0.000000
    25  H    7.242990   2.497272   2.543804   3.103139   0.000000
    26  H    7.322342   2.503844   3.100200   2.554348   1.756807
    27  H    5.005242   4.872108   3.882728   4.717002   2.804224
    28  H    5.402600   4.150816   3.782977   2.748397   3.863889
    29  H    2.945162   6.304180   5.379355   4.933676   5.414716
    30  H    7.044537   6.664176   4.950211   6.235800   6.658755
    31  H    8.414949   8.025496   6.398415   7.823233   7.999641
    32  H    7.233752   8.391417   6.652474   7.824263   8.256292
    33  H    7.208126   7.345562   5.743430   7.315177   6.588566
    34  H    7.386134   8.928209   7.249351   8.698545   8.180268
    35  H    4.882732   6.017625   4.464402   5.705923   4.671482
    36  H    5.515885   9.616405   7.866105   8.905758   8.753266
    37  H    3.178619   9.514684   7.897656   8.570121   8.327005
    38  H    4.416873  10.105520   8.704038   8.568332   9.785127
    39  H    4.424249   9.253249   8.068817   7.597283   9.082799
    40  H    5.516341  10.978982   9.749370   9.322255  10.816618
    41  H    4.327539  10.923032   9.839990   9.320092  10.322574
    42  H    4.315044  11.640272  10.356121  10.113176  10.932867
    43  H    2.183254   8.097180   6.685024   6.726929   7.359096
    44  H    3.192355  11.265418  10.169890   9.913724  10.045657
    45  H    2.173336  10.082798   9.017800   9.030164   8.429066
    46  O    3.835148   7.877531   6.760634   7.486987   5.764872
    47  H    4.455163   7.792306   6.866808   7.526350   5.516867
    48  H    4.430779   8.408802   7.218562   8.115730   6.310886
    49  Mn   2.013166   7.438692   6.158858   6.619403   5.778052
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.849952   0.000000
    28  H    2.856918   4.219789   0.000000
    29  H    4.959343   4.249901   2.560967   0.000000
    30  H    7.649978   5.692828   7.060220   6.864896   0.000000
    31  H    9.165556   6.996758   8.795754   8.551310   1.773710
    32  H    9.212347   6.899338   8.310134   7.649511   1.777141
    33  H    7.976239   5.122567   7.937839   7.566063   2.536606
    34  H    9.468333   6.415672   9.057156   8.276273   3.098818
    35  H    5.845807   2.524628   5.585640   5.025044   3.629806
    36  H    9.677985   6.555722   8.506926   7.042944   4.022951
    37  H    8.945706   5.840511   7.399199   5.383793   5.515119
    38  H    9.654390   8.178921   7.098139   5.160693   7.145189
    39  H    8.660024   7.847430   5.915169   4.201761   7.569877
    40  H   10.426485   9.438845   7.675588   5.866378   8.691516
    41  H    9.818815   8.778011   7.105855   4.939781   9.536576
    42  H   10.690519   9.066513   8.100791   5.763079   9.203453
    43  H    7.382378   5.537350   5.106003   2.952020   5.840618
    44  H    9.770130   8.023048   7.496453   5.004833   9.904228
    45  H    8.421000   6.143329   6.732242   4.368305   9.062144
    46  O    6.573336   3.030842   6.220381   4.930259   6.919075
    47  H    6.289999   2.999897   6.239837   5.196880   7.597090
    48  H    7.291454   3.566970   7.051814   5.771111   6.859482
    49  Mn   6.242230   3.215743   5.045719   3.244114   6.113246
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769390   0.000000
    33  H    2.495793   3.099853   0.000000
    34  H    2.500389   2.556079   1.756830   0.000000
    35  H    4.747573   4.551701   2.836749   3.928015   0.000000
    36  H    4.290868   2.996367   3.842789   2.757070   4.219450
    37  H    6.377889   5.040692   5.405221   4.918742   4.250359
    38  H    8.406205   6.769964   8.496954   8.192612   7.227682
    39  H    9.060276   7.592610   9.042000   9.066364   7.404722
    40  H   10.008139   8.396721  10.177546   9.935957   8.778044
    41  H   10.971118   9.453678  10.570742  10.498914   8.628572
    42  H   10.440689   8.811738  10.109917   9.760077   8.473975
    43  H    7.305522   5.942663   6.726843   6.815365   4.864265
    44  H   11.233229   9.828568  10.251932  10.176138   8.066188
    45  H   10.339589   9.207772   8.871034   9.010294   6.462924
    46  O    7.952583   7.469651   5.827107   6.450482   3.408880
    47  H    8.652169   8.282277   6.456147   7.227706   3.996824
    48  H    7.696247   7.281836   5.468515   5.967638   3.429816
    49  Mn   7.416396   6.585023   5.781124   6.264097   3.200321
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561845   0.000000
    38  H    5.874673   4.595635   0.000000
    39  H    7.029977   5.596220   1.783382   0.000000
    40  H    7.638503   6.258229   1.766912   1.768166   0.000000
    41  H    8.172177   6.133871   3.093590   2.536984   2.487645
    42  H    7.211982   5.245172   2.535001   3.093340   2.489067
    43  H    4.858928   3.146890   2.695884   2.784429   4.043428
    44  H    7.868933   5.381281   4.767330   4.711845   4.991031
    45  H    7.128828   4.625941   5.995313   5.958824   6.765537
    46  O    5.854402   4.468818   7.856605   7.940188   9.199067
    47  H    6.803483   5.429839   8.614159   8.551634   9.872173
    48  H    5.526607   4.408104   8.248234   8.511606   9.686835
    49  Mn   5.065148   3.273815   5.874674   5.891582   7.184103
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759738   0.000000
    43  H    3.862183   3.795228   0.000000
    44  H    2.834763   2.922473   4.225691   0.000000
    45  H    4.921303   4.960532   4.251585   2.553954   0.000000
    46  O    8.146592   8.060865   5.291694   6.543875   4.222711
    47  H    8.678189   8.733680   6.003998   6.998625   4.574201
    48  H    8.752055   8.494192   5.782138   7.100123   4.809026
    49  Mn   6.261034   6.240047   3.262899   5.097605   3.282744
                   46         47         48         49
    46  O    0.000000
    47  H    0.978425   0.000000
    48  H    0.975525   1.609964   0.000000
    49  Mn   2.050360   2.749427   2.699848   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.261488   -2.994690   -2.027252
      2          6           0        3.758442   -3.402796   -0.615759
      3          6           0        2.430763   -2.789730   -0.269347
      4          6           0        2.071904   -1.806648    0.636416
      5          7           0        1.234756   -3.124237   -0.924041
      6          6           0        0.214105   -2.367858   -0.429573
      7          7           0        0.689770   -1.545967    0.529456
      8          6           0        3.077949    3.900019   -2.111393
      9          6           0        2.976974    3.898962   -0.561438
     10          6           0        1.801372    3.115857   -0.046030
     11          6           0        1.702077    1.827469    0.451016
     12          7           0        0.484175    3.600193   -0.045651
     13          6           0       -0.358226    2.639790    0.434921
     14          7           0        0.355685    1.537756    0.750959
     15          6           0       -4.221324    0.153068   -3.150146
     16          6           0       -4.909466   -0.211564   -1.818431
     17          6           0       -3.951993   -0.312085   -0.660771
     18          6           0       -2.590743   -0.072622   -0.548604
     19          7           0       -4.351484   -0.711251    0.624591
     20          6           0       -3.273685   -0.707871    1.460326
     21          7           0       -2.172989   -0.321554    0.777582
     22          1           0        5.239027   -3.449766   -2.217182
     23          1           0        4.371264   -1.907186   -2.111596
     24          1           0        3.582160   -3.333810   -2.819873
     25          1           0        4.489526   -3.089620    0.137581
     26          1           0        3.693784   -4.497502   -0.548738
     27          1           0        2.704770   -1.292366    1.340993
     28          1           0        1.144451   -3.827019   -1.650255
     29          1           0       -0.809334   -2.430602   -0.760708
     30          1           0        3.176101    2.880654   -2.502449
     31          1           0        3.958975    4.470296   -2.423754
     32          1           0        2.199538    4.363516   -2.577757
     33          1           0        3.890909    3.465819   -0.140035
     34          1           0        2.926067    4.932992   -0.194190
     35          1           0        2.491806    1.108775    0.590717
     36          1           0        0.203457    4.526972   -0.349043
     37          1           0       -1.425016    2.758336    0.535857
     38          1           0       -3.726138    1.130495   -3.093858
     39          1           0       -3.479611   -0.601507   -3.440042
     40          1           0       -4.966745    0.208052   -3.949412
     41          1           0       -5.439314   -1.168472   -1.931929
     42          1           0       -5.677742    0.540650   -1.587354
     43          1           0       -1.903368    0.255476   -1.310704
     44          1           0       -5.298784   -0.959930    0.891658
     45          1           0       -3.318920   -0.974660    2.504916
     46          8           0        0.728323   -0.044503    3.270370
     47          1           0        1.063716   -0.794087    3.802302
     48          1           0        0.994906    0.808273    3.661975
     49         25           0       -0.301171   -0.161125    1.501042
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2084212      0.1590046      0.1244228
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2127.0340821838 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13198 LenP2D=   52094.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.000192   -0.002301   -0.002041 Ang=   0.35 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0511 S= 0.6407
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35781286     A.U. after   54 cycles
            NFock= 54  Conv=0.15D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0406 S= 0.6360
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0406,   after     0.7578
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13198 LenP2D=   52094.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000066843    0.000140380   -0.000082166
      3        6           0.000001092    0.000016097   -0.000023579
      4        6           0.000329444   -0.000285834    0.000211829
      5        7          -0.000120235   -0.000345909    0.000397753
      6        6           0.000112987   -0.000161164   -0.000290241
      7        7          -0.001642688   -0.000472732   -0.000507646
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000041079   -0.000076319   -0.000100057
     10        6           0.000112988   -0.000327178    0.000584589
     11        6           0.000026319    0.000416266   -0.001130667
     12        7           0.000257636    0.000502015   -0.000118879
     13        6          -0.000239223   -0.000025020    0.000590948
     14        7           0.000450850    0.000347551    0.000374995
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000042014   -0.000051146    0.000003529
     17        6          -0.000461773   -0.000146350    0.000299853
     18        6           0.000518984   -0.000199464   -0.000247796
     19        7           0.000456245    0.000185428   -0.000264801
     20        6          -0.000258705    0.000076334   -0.000211231
     21        7          -0.000274080    0.000430104    0.001363342
     22        1          -0.000049489   -0.000006166    0.000012687
     23        1           0.000024881   -0.000052037   -0.000041963
     24        1           0.000031538   -0.000000102   -0.000010132
     25        1           0.000037952   -0.000061872   -0.000010107
     26        1          -0.000001763   -0.000050236    0.000088555
     27        1           0.000018197    0.000093474   -0.000072841
     28        1          -0.000026638    0.000022195   -0.000096405
     29        1           0.000003543    0.000017278   -0.000055416
     30        1          -0.000004313   -0.000003607   -0.000033890
     31        1          -0.000033400    0.000023757    0.000050021
     32        1          -0.000012791    0.000008860   -0.000006178
     33        1           0.000017482    0.000055828   -0.000070715
     34        1          -0.000008638    0.000023457    0.000051445
     35        1          -0.000005861   -0.000195060    0.000238236
     36        1          -0.000024572   -0.000012547   -0.000069539
     37        1          -0.000005296   -0.000034922   -0.000109780
     38        1          -0.000005306   -0.000015751   -0.000001862
     39        1           0.000010056    0.000018456   -0.000006413
     40        1           0.000019076    0.000000890    0.000024865
     41        1           0.000015493   -0.000011050   -0.000005181
     42        1           0.000013138    0.000022861   -0.000014856
     43        1          -0.000041415    0.000080139   -0.000024126
     44        1          -0.000041981    0.000017739    0.000040696
     45        1          -0.000034402   -0.000038203    0.000018156
     46        8          -0.002425728   -0.003530236    0.001307082
     47        1           0.000944264   -0.000008693   -0.000112348
     48        1          -0.000156398    0.002518125   -0.001043388
     49       25           0.002418990    0.001050990   -0.000903536
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003530236 RMS     0.000563241

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002682032 RMS     0.000292486
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -2.07D-04 DEPred=-1.89D-04 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 2.92D-01 DXNew= 2.4000D+00 8.7735D-01
 Trust test= 1.09D+00 RLast= 2.92D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00224   0.00230   0.00230   0.00230   0.00683
     Eigenvalues ---    0.00740   0.00747   0.01023   0.01382   0.01427
     Eigenvalues ---    0.01527   0.01686   0.01799   0.01868   0.01880
     Eigenvalues ---    0.01884   0.01906   0.01915   0.01961   0.02037
     Eigenvalues ---    0.02085   0.02107   0.02196   0.02255   0.02271
     Eigenvalues ---    0.02276   0.02344   0.02446   0.02828   0.03098
     Eigenvalues ---    0.03504   0.03869   0.04000   0.04094   0.04537
     Eigenvalues ---    0.05251   0.05302   0.05304   0.05331   0.05350
     Eigenvalues ---    0.05421   0.05554   0.05562   0.05570   0.05919
     Eigenvalues ---    0.08250   0.09458   0.09499   0.09505   0.12337
     Eigenvalues ---    0.12836   0.12898   0.12959   0.13111   0.14734
     Eigenvalues ---    0.15291   0.15852   0.15992   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16007   0.16023
     Eigenvalues ---    0.16117   0.16299   0.18815   0.21063   0.22109
     Eigenvalues ---    0.22736   0.22758   0.22811   0.23182   0.23365
     Eigenvalues ---    0.23569   0.23595   0.24165   0.24808   0.24944
     Eigenvalues ---    0.25160   0.27314   0.27318   0.28188   0.31755
     Eigenvalues ---    0.31888   0.32007   0.33737   0.33747   0.33873
     Eigenvalues ---    0.33876   0.33965   0.33973   0.33977   0.33992
     Eigenvalues ---    0.34072   0.34121   0.34191   0.34198   0.34247
     Eigenvalues ---    0.34272   0.34331   0.36158   0.36218   0.36339
     Eigenvalues ---    0.36342   0.36362   0.36433   0.38930   0.39293
     Eigenvalues ---    0.39931   0.42764   0.42875   0.43132   0.45057
     Eigenvalues ---    0.45116   0.45148   0.45154   0.45230   0.45306
     Eigenvalues ---    0.50251   0.50524   0.50793   0.51559   0.53317
     Eigenvalues ---    0.53413   0.53594   0.604041000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-5.96159086D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49343   -0.18764   -0.51302    0.07283    0.13441
 Iteration  1 RMS(Cart)=  0.02491365 RMS(Int)=  0.00033762
 Iteration  2 RMS(Cart)=  0.00034840 RMS(Int)=  0.00029805
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00029805
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00007   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00021   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00010   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00009   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00007   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00004   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00008   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00010   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00005   0.00000   0.00000   0.00000   5.93903
    R1        2.93481   0.00007   0.00024   0.00018   0.00039   2.93521
    R2        2.06901   0.00005   0.00020  -0.00011   0.00010   2.06911
    R3        2.07167  -0.00006  -0.00036   0.00023  -0.00011   2.07156
    R4        2.07417   0.00001   0.00012  -0.00011  -0.00001   2.07417
    R5        2.83999  -0.00022   0.00005  -0.00004   0.00001   2.84000
    R6        2.07016  -0.00004  -0.00004   0.00005   0.00001   2.07017
    R7        2.07617   0.00004   0.00005  -0.00006  -0.00001   2.07615
    R8        2.61550   0.00006  -0.00074   0.00091   0.00020   2.61571
    R9        2.65300  -0.00006   0.00022  -0.00080  -0.00059   2.65240
   R10        2.66558  -0.00034  -0.00018  -0.00047  -0.00063   2.66495
   R11        2.03655   0.00008  -0.00004  -0.00030  -0.00034   2.03621
   R12        2.57609   0.00013  -0.00017   0.00080   0.00060   2.57669
   R13        1.91735  -0.00009  -0.00009   0.00008  -0.00002   1.91733
   R14        2.55043   0.00014   0.00013   0.00007   0.00019   2.55062
   R15        2.03619  -0.00002   0.00025  -0.00033  -0.00008   2.03611
   R16        3.70489   0.00109   0.00098   0.00484   0.00583   3.71072
   R17        2.93520  -0.00002  -0.00009   0.00015   0.00005   2.93525
   R18        2.07153  -0.00001  -0.00048   0.00022  -0.00022   2.07130
   R19        2.06922   0.00005   0.00040  -0.00018   0.00018   2.06940
   R20        2.07348  -0.00001   0.00001  -0.00009  -0.00007   2.07341
   R21        2.84147   0.00000  -0.00020   0.00008  -0.00008   2.84139
   R22        2.07050  -0.00001   0.00011  -0.00002   0.00009   2.07059
   R23        2.07585   0.00001   0.00005  -0.00012  -0.00006   2.07578
   R24        2.61634  -0.00001  -0.00080   0.00065  -0.00012   2.61622
   R25        2.65208   0.00020   0.00021   0.00000   0.00021   2.65229
   R26        2.66356  -0.00026   0.00037  -0.00043  -0.00003   2.66352
   R27        2.03504   0.00009   0.00036  -0.00028   0.00008   2.03512
   R28        2.57930   0.00010  -0.00009  -0.00017  -0.00025   2.57905
   R29        1.91765  -0.00004  -0.00002   0.00013   0.00011   1.91776
   R30        2.55220   0.00018  -0.00032   0.00060   0.00029   2.55248
   R31        2.03730   0.00000   0.00012  -0.00021  -0.00009   2.03721
   R32        3.72246   0.00047  -0.00178  -0.00250  -0.00423   3.71823
   R33        2.91530  -0.00003  -0.00001  -0.00025  -0.00027   2.91503
   R34        2.07332  -0.00001  -0.00020   0.00014  -0.00003   2.07328
   R35        2.07316  -0.00002  -0.00005   0.00006   0.00000   2.07316
   R36        2.06793   0.00003   0.00018  -0.00012   0.00005   2.06798
   R37        2.84530  -0.00004   0.00024  -0.00005   0.00019   2.84549
   R38        2.07809   0.00002   0.00001  -0.00002  -0.00001   2.07808
   R39        2.07824   0.00003   0.00004   0.00007   0.00012   2.07836
   R40        2.62047  -0.00019  -0.00010   0.00006  -0.00002   2.62045
   R41        2.65308   0.00020   0.00025   0.00024   0.00047   2.65356
   R42        2.66930  -0.00018   0.00032  -0.00010   0.00024   2.66954
   R43        2.03611   0.00003   0.00018  -0.00012   0.00006   2.03617
   R44        2.57732   0.00013  -0.00014  -0.00007  -0.00022   2.57710
   R45        1.91837  -0.00005  -0.00005   0.00004  -0.00001   1.91836
   R46        2.55422   0.00000  -0.00022   0.00038   0.00016   2.55437
   R47        2.03915  -0.00001   0.00002   0.00000   0.00001   2.03916
   R48        3.80433   0.00021   0.00051   0.00144   0.00196   3.80630
   R49        1.84896  -0.00026  -0.00133   0.00108  -0.00025   1.84871
   R50        1.84347   0.00268  -0.00057   0.00131   0.00074   1.84422
   R51        3.87462   0.00056  -0.01461   0.00044  -0.01416   3.86046
    A1        1.91520   0.00004  -0.00021   0.00005  -0.00016   1.91504
    A2        1.94232  -0.00006   0.00006  -0.00027  -0.00022   1.94210
    A3        1.95482  -0.00003  -0.00003  -0.00022  -0.00024   1.95459
    A4        1.88553   0.00001   0.00011   0.00016   0.00026   1.88579
    A5        1.87434   0.00001   0.00009   0.00032   0.00042   1.87476
    A6        1.88905   0.00003  -0.00002   0.00000  -0.00003   1.88902
    A7        1.96975  -0.00040  -0.00011  -0.00002  -0.00013   1.96961
    A8        1.91104   0.00010   0.00000  -0.00018  -0.00016   1.91088
    A9        1.91382   0.00010   0.00007  -0.00014  -0.00008   1.91374
   A10        1.89066   0.00012   0.00015  -0.00016  -0.00001   1.89065
   A11        1.91815   0.00015   0.00011   0.00027   0.00038   1.91853
   A12        1.85686  -0.00005  -0.00023   0.00024   0.00002   1.85688
   A13        2.30454   0.00001  -0.00106  -0.00016  -0.00117   2.30336
   A14        2.15067  -0.00016   0.00089   0.00033   0.00117   2.15185
   A15        1.82713   0.00015   0.00018  -0.00030  -0.00011   1.82702
   A16        1.91314   0.00005  -0.00035   0.00131   0.00095   1.91408
   A17        2.23260   0.00006  -0.00058  -0.00067  -0.00124   2.23136
   A18        2.13742  -0.00011   0.00092  -0.00062   0.00031   2.13773
   A19        1.91398  -0.00027   0.00023  -0.00083  -0.00059   1.91338
   A20        2.18297   0.00010   0.00044   0.00007   0.00051   2.18347
   A21        2.18622   0.00016  -0.00069   0.00076   0.00006   2.18629
   A22        1.90897   0.00015  -0.00075   0.00159   0.00087   1.90984
   A23        2.17410  -0.00002   0.00040  -0.00075  -0.00035   2.17374
   A24        2.20011  -0.00012   0.00032  -0.00083  -0.00052   2.19960
   A25        1.86155  -0.00008   0.00066  -0.00177  -0.00111   1.86044
   A26        2.19965   0.00052   0.00104   0.00336   0.00449   2.20414
   A27        2.21951  -0.00045  -0.00184  -0.00160  -0.00353   2.21598
   A28        1.94032  -0.00006   0.00049  -0.00045   0.00002   1.94034
   A29        1.91487   0.00006  -0.00072   0.00039  -0.00031   1.91455
   A30        1.95237   0.00000  -0.00004   0.00004   0.00000   1.95237
   A31        1.88651   0.00000   0.00013  -0.00008   0.00006   1.88657
   A32        1.88901   0.00003   0.00016   0.00009   0.00022   1.88922
   A33        1.87852  -0.00002  -0.00002   0.00002   0.00003   1.87855
   A34        1.97494   0.00011  -0.00025  -0.00004  -0.00018   1.97476
   A35        1.90693  -0.00005  -0.00046   0.00011  -0.00037   1.90656
   A36        1.91345   0.00000   0.00059  -0.00023   0.00030   1.91375
   A37        1.89066  -0.00005   0.00053  -0.00024   0.00027   1.89093
   A38        1.91709  -0.00001  -0.00015   0.00053   0.00035   1.91744
   A39        1.85688   0.00000  -0.00027  -0.00014  -0.00039   1.85649
   A40        2.29666  -0.00032  -0.00031  -0.00048  -0.00073   2.29593
   A41        2.15815   0.00022   0.00086  -0.00021   0.00064   2.15879
   A42        1.82734   0.00010  -0.00059   0.00079   0.00018   1.82752
   A43        1.91365   0.00009   0.00022  -0.00006   0.00022   1.91387
   A44        2.23321   0.00000  -0.00132   0.00000  -0.00121   2.23200
   A45        2.13616  -0.00009   0.00074   0.00008   0.00092   2.13709
   A46        1.91402  -0.00027   0.00085  -0.00133  -0.00047   1.91356
   A47        2.18308   0.00013  -0.00023   0.00050   0.00026   2.18334
   A48        2.18604   0.00014  -0.00058   0.00081   0.00021   2.18626
   A49        1.90742   0.00015  -0.00081   0.00139   0.00059   1.90801
   A50        2.17282   0.00000   0.00076  -0.00077  -0.00002   2.17280
   A51        2.20294  -0.00015   0.00005  -0.00061  -0.00057   2.20237
   A52        1.86233  -0.00007   0.00032  -0.00080  -0.00052   1.86181
   A53        2.18564  -0.00041  -0.00050  -0.00009  -0.00051   2.18513
   A54        2.23518   0.00048   0.00018   0.00089   0.00104   2.23623
   A55        1.94723   0.00000   0.00018   0.00000   0.00017   1.94740
   A56        1.94670   0.00000  -0.00001   0.00014   0.00015   1.94684
   A57        1.91614   0.00000   0.00009  -0.00020  -0.00010   1.91604
   A58        1.89776  -0.00001  -0.00023  -0.00001  -0.00026   1.89750
   A59        1.87565   0.00000  -0.00003   0.00007   0.00003   1.87568
   A60        1.87769   0.00000  -0.00001   0.00000   0.00000   1.87769
   A61        1.97777  -0.00013   0.00109   0.00012   0.00123   1.97900
   A62        1.90869   0.00000   0.00005   0.00001   0.00004   1.90872
   A63        1.90850   0.00008  -0.00022   0.00007  -0.00014   1.90837
   A64        1.90462   0.00004  -0.00018  -0.00025  -0.00043   1.90419
   A65        1.90535   0.00003  -0.00063  -0.00016  -0.00080   1.90456
   A66        1.85488  -0.00002  -0.00021   0.00023   0.00002   1.85490
   A67        2.31163   0.00001   0.00167   0.00092   0.00263   2.31426
   A68        2.14356  -0.00004  -0.00170  -0.00098  -0.00272   2.14084
   A69        1.82799   0.00003   0.00004   0.00006   0.00009   1.82808
   A70        1.91328   0.00011  -0.00022   0.00029   0.00006   1.91334
   A71        2.24161  -0.00001   0.00008  -0.00008   0.00000   2.24161
   A72        2.12829  -0.00010   0.00016  -0.00022  -0.00005   2.12824
   A73        1.91287  -0.00017   0.00007  -0.00036  -0.00030   1.91257
   A74        2.18466   0.00006   0.00002  -0.00009  -0.00007   2.18459
   A75        2.18564   0.00011  -0.00008   0.00046   0.00038   2.18602
   A76        1.91211   0.00004  -0.00008   0.00049   0.00042   1.91252
   A77        2.16452   0.00001   0.00050  -0.00041   0.00009   2.16461
   A78        2.20655  -0.00004  -0.00043  -0.00008  -0.00051   2.20605
   A79        1.85853  -0.00001   0.00021  -0.00048  -0.00027   1.85825
   A80        2.21222   0.00069   0.00182   0.00358   0.00547   2.21769
   A81        2.21233  -0.00068  -0.00204  -0.00308  -0.00517   2.20716
   A82        1.93670   0.00034  -0.00529   0.00148  -0.00098   1.93572
   A83        2.21141  -0.00013   0.00290   0.00297   0.00870   2.22010
   A84        2.13334  -0.00018  -0.00577  -0.00403  -0.00697   2.12637
   A85        1.82549   0.00049   0.00608   0.00732   0.01367   1.83916
   A86        1.80861   0.00043   0.00052   0.00359   0.00422   1.81283
   A87        1.78650  -0.00154  -0.01196  -0.02010  -0.03176   1.75475
   A88        1.81515  -0.00091  -0.00277  -0.00792  -0.01086   1.80429
   A89        1.68314   0.00025  -0.00033   0.00112   0.00083   1.68397
   A90        2.46785   0.00127   0.00970   0.01662   0.02622   2.49407
    D1        3.11944  -0.00002   0.00024  -0.00063  -0.00040   3.11904
    D2        1.01203   0.00003   0.00012  -0.00029  -0.00018   1.01185
    D3       -1.01914  -0.00003   0.00036  -0.00040  -0.00007  -1.01921
    D4        1.03343  -0.00002   0.00019  -0.00069  -0.00048   1.03295
    D5       -1.07397   0.00003   0.00008  -0.00035  -0.00026  -1.07424
    D6       -3.10514  -0.00003   0.00031  -0.00046  -0.00015  -3.10529
    D7       -1.08379   0.00000   0.00020  -0.00034  -0.00013  -1.08392
    D8        3.09199   0.00005   0.00008   0.00000   0.00009   3.09208
    D9        1.06082  -0.00001   0.00031  -0.00011   0.00020   1.06102
   D10       -1.91664   0.00013   0.00778   0.01391   0.02166  -1.89498
   D11        1.17369   0.00005   0.00841   0.00993   0.01830   1.19200
   D12        0.20235   0.00008   0.00781   0.01356   0.02136   0.22371
   D13       -2.99051  -0.00001   0.00844   0.00957   0.01801  -2.97250
   D14        2.22436   0.00017   0.00768   0.01391   0.02158   2.24594
   D15       -0.96850   0.00008   0.00831   0.00992   0.01823  -0.95027
   D16        3.09268  -0.00028   0.00104  -0.00439  -0.00333   3.08935
   D17       -0.05652  -0.00001   0.00032  -0.00132  -0.00099  -0.05750
   D18       -0.00458  -0.00020   0.00047  -0.00095  -0.00047  -0.00505
   D19        3.12940   0.00007  -0.00025   0.00212   0.00187   3.13128
   D20       -3.09864   0.00016  -0.00049   0.00310   0.00260  -3.09604
   D21        0.04971   0.00011   0.00166   0.00362   0.00528   0.05499
   D22        0.00360   0.00009  -0.00004   0.00004  -0.00001   0.00359
   D23       -3.13124   0.00005   0.00210   0.00056   0.00267  -3.12857
   D24        0.00396   0.00024  -0.00072   0.00152   0.00078   0.00475
   D25       -3.06628   0.00030   0.00111   0.00194   0.00305  -3.06323
   D26       -3.13052  -0.00001  -0.00006  -0.00135  -0.00141  -3.13192
   D27        0.08243   0.00005   0.00178  -0.00093   0.00086   0.08329
   D28       -0.00125   0.00005  -0.00042   0.00093   0.00051  -0.00074
   D29       -3.13913  -0.00006   0.00176  -0.00091   0.00087  -3.13826
   D30        3.13357   0.00010  -0.00256   0.00040  -0.00217   3.13140
   D31       -0.00430  -0.00002  -0.00039  -0.00144  -0.00181  -0.00612
   D32       -0.00162  -0.00017   0.00069  -0.00148  -0.00078  -0.00240
   D33        3.06756  -0.00019  -0.00106  -0.00164  -0.00264   3.06493
   D34        3.13619  -0.00005  -0.00153   0.00039  -0.00114   3.13504
   D35       -0.07782  -0.00007  -0.00327   0.00023  -0.00300  -0.08082
   D36        1.19576   0.00001  -0.00815  -0.01048  -0.01878   1.17698
   D37        3.09265  -0.00065  -0.00890  -0.01531  -0.02435   3.06830
   D38       -0.55159   0.00008  -0.00612  -0.00754  -0.01336  -0.56494
   D39       -1.86001   0.00007  -0.00605  -0.01004  -0.01626  -1.87627
   D40        0.03687  -0.00060  -0.00681  -0.01486  -0.02183   0.01504
   D41        2.67582   0.00013  -0.00402  -0.00710  -0.01083   2.66499
   D42       -1.03998   0.00003   0.00040  -0.00019   0.00022  -1.03976
   D43        1.06797   0.00001   0.00059  -0.00044   0.00018   1.06815
   D44        3.09661  -0.00003   0.00034  -0.00068  -0.00033   3.09628
   D45       -3.12572   0.00003   0.00039  -0.00005   0.00034  -3.12537
   D46       -1.01777   0.00001   0.00058  -0.00031   0.00030  -1.01746
   D47        1.01087  -0.00003   0.00033  -0.00055  -0.00021   1.01066
   D48        1.07406   0.00002   0.00092  -0.00036   0.00051   1.07458
   D49       -3.10117   0.00000   0.00110  -0.00061   0.00047  -3.10070
   D50       -1.07253  -0.00004   0.00085  -0.00085  -0.00004  -1.07257
   D51        1.72044  -0.00006  -0.00753  -0.01232  -0.01981   1.70063
   D52       -1.36438  -0.00020  -0.00712  -0.01534  -0.02244  -1.38682
   D53       -0.39671  -0.00004  -0.00716  -0.01226  -0.01941  -0.41612
   D54        2.80166  -0.00017  -0.00674  -0.01528  -0.02204   2.77961
   D55       -2.41817   0.00000  -0.00706  -0.01225  -0.01928  -2.43745
   D56        0.78019  -0.00014  -0.00665  -0.01527  -0.02191   0.75828
   D57       -3.09635   0.00000   0.00313  -0.00320  -0.00013  -3.09648
   D58        0.02616  -0.00020  -0.00271  -0.00134  -0.00404   0.02212
   D59       -0.00361   0.00013   0.00281  -0.00062   0.00215  -0.00146
   D60        3.11891  -0.00007  -0.00303   0.00125  -0.00176   3.11715
   D61        3.10049  -0.00001  -0.00403   0.00272  -0.00126   3.09922
   D62       -0.05001   0.00000  -0.00099   0.00024  -0.00072  -0.05072
   D63        0.00278  -0.00010  -0.00371   0.00041  -0.00327  -0.00049
   D64        3.13547  -0.00009  -0.00066  -0.00206  -0.00272   3.13275
   D65        0.00317  -0.00011  -0.00093   0.00060  -0.00029   0.00288
   D66       -3.13010  -0.00005  -0.00360   0.00074  -0.00280  -3.13289
   D67       -3.12060   0.00007   0.00452  -0.00114   0.00339  -3.11721
   D68        0.02932   0.00013   0.00185  -0.00101   0.00088   0.03020
   D69       -0.00090   0.00004   0.00328  -0.00005   0.00323   0.00233
   D70       -3.13859  -0.00001   0.00214  -0.00213   0.00000  -3.13859
   D71       -3.13357   0.00003   0.00023   0.00243   0.00269  -3.13089
   D72        0.01192  -0.00002  -0.00091   0.00036  -0.00055   0.01138
   D73       -0.00136   0.00005  -0.00144  -0.00033  -0.00180  -0.00315
   D74        3.13160  -0.00002   0.00133  -0.00048   0.00080   3.13239
   D75        3.13625   0.00009  -0.00029   0.00179   0.00151   3.13776
   D76       -0.01399   0.00003   0.00248   0.00164   0.00410  -0.00988
   D77       -0.73124   0.00027   0.00264   0.00166   0.00423  -0.72702
   D78       -2.62333  -0.00005   0.00092  -0.00199  -0.00117  -2.62450
   D79        1.09424  -0.00118  -0.00872  -0.01776  -0.02641   1.06783
   D80        2.42048   0.00035  -0.00060   0.00182   0.00119   2.42167
   D81        0.52839   0.00003  -0.00233  -0.00182  -0.00421   0.52418
   D82       -2.03722  -0.00110  -0.01197  -0.01760  -0.02946  -2.06667
   D83       -1.06672  -0.00001  -0.00013   0.00053   0.00039  -1.06634
   D84        3.08749   0.00002  -0.00069   0.00077   0.00007   3.08757
   D85        1.06306   0.00000  -0.00035   0.00045   0.00010   1.06316
   D86        1.05946  -0.00002  -0.00031   0.00061   0.00028   1.05974
   D87       -1.06951   0.00002  -0.00087   0.00085  -0.00003  -1.06954
   D88       -3.09394  -0.00001  -0.00053   0.00053   0.00000  -3.09394
   D89        3.13907  -0.00001  -0.00027   0.00057   0.00031   3.13937
   D90        1.01010   0.00002  -0.00083   0.00081  -0.00001   1.01009
   D91       -1.01434  -0.00001  -0.00049   0.00049   0.00002  -1.01431
   D92        0.06907   0.00009   0.00181   0.00329   0.00512   0.07419
   D93       -3.07235   0.00007   0.00059   0.00075   0.00137  -3.07098
   D94        2.20030   0.00003   0.00249   0.00320   0.00569   2.20600
   D95       -0.94111   0.00001   0.00127   0.00065   0.00194  -0.93917
   D96       -2.06247   0.00005   0.00180   0.00324   0.00504  -2.05743
   D97        1.07930   0.00003   0.00058   0.00070   0.00129   1.08059
   D98       -3.14133   0.00016   0.00147  -0.00035   0.00114  -3.14020
   D99        0.00345   0.00003  -0.00245  -0.00124  -0.00370  -0.00025
   D100       0.00010   0.00018   0.00253   0.00186   0.00440   0.00451
   D101      -3.13830   0.00005  -0.00139   0.00097  -0.00044  -3.13873
   D102       3.14155  -0.00017  -0.00192   0.00019  -0.00176   3.13979
   D103      -0.00481  -0.00002   0.00063   0.00110   0.00172  -0.00309
   D104       0.00009  -0.00019  -0.00286  -0.00175  -0.00462  -0.00452
   D105       3.13692  -0.00003  -0.00030  -0.00084  -0.00114   3.13578
   D106      -0.00026  -0.00010  -0.00131  -0.00132  -0.00265  -0.00291
   D107       3.12577  -0.00017  -0.00053   0.00016  -0.00044   3.12534
   D108       3.13838   0.00001   0.00231  -0.00050   0.00182   3.14020
   D109      -0.01876  -0.00005   0.00309   0.00098   0.00403  -0.01474
   D110      -0.00027   0.00013   0.00216   0.00099   0.00315   0.00289
   D111       3.13874   0.00013   0.00198   0.00092   0.00291  -3.14154
   D112      -3.13709  -0.00002  -0.00040   0.00008  -0.00033  -3.13742
   D113       0.00191  -0.00003  -0.00057   0.00001  -0.00057   0.00134
   D114       0.00032  -0.00002  -0.00053   0.00019  -0.00033  -0.00001
   D115      -3.12571   0.00003  -0.00126  -0.00137  -0.00264  -3.12836
   D116      -3.13860  -0.00001  -0.00035   0.00026  -0.00008  -3.13868
   D117       0.01855   0.00003  -0.00108  -0.00130  -0.00240   0.01615
   D118      -1.12996  -0.00013  -0.00076  -0.00167  -0.00253  -1.13249
   D119       0.77461   0.00025   0.00508   0.00482   0.01002   0.78463
   D120       2.86612   0.00056   0.00976   0.01108   0.02090   2.88701
   D121       1.99301  -0.00019   0.00015   0.00015   0.00018   1.99319
   D122      -2.38560   0.00018   0.00599   0.00663   0.01273  -2.37287
   D123      -0.29409   0.00049   0.01066   0.01289   0.02360  -0.27049
   D124      -0.75021  -0.00027   0.00217   0.00799   0.01023  -0.73997
   D125      -2.60926  -0.00057  -0.00239   0.00376   0.00156  -2.60770
   D126       1.54272  -0.00045  -0.00534   0.00139  -0.00410   1.53861
   D127       2.32228   0.00037   0.01049   0.01657   0.02706   2.34935
   D128       0.46323   0.00008   0.00594   0.01234   0.01839   0.48162
   D129      -1.66797   0.00020   0.00298   0.00996   0.01272  -1.65525
         Item               Value     Threshold  Converged?
 Maximum Force            0.002682     0.000450     NO 
 RMS     Force            0.000297     0.000300     YES
 Maximum Displacement     0.133719     0.001800     NO 
 RMS     Displacement     0.024949     0.001200     NO 
 Predicted change in Energy=-1.061833D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.953588   -3.310627    0.333514
      3          6           0       -2.602981   -2.729091    0.023235
      4          6           0       -2.203330   -1.728727   -0.845951
      5          7           0       -1.426584   -3.118521    0.682403
      6          6           0       -0.378151   -2.376308    0.225114
      7          7           0       -0.816434   -1.510533   -0.713030
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.973279    3.999521    0.423087
     10          6           0       -1.807883    3.190872   -0.075663
     11          6           0       -1.734107    1.908631   -0.592477
     12          7           0       -0.477555    3.636549   -0.036848
     13          6           0        0.347918    2.658284   -0.510347
     14          7           0       -0.389725    1.583257   -0.863383
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.756338   -0.325489    1.817026
     17          6           0        3.823575   -0.382275    0.636317
     18          6           0        2.470258   -0.114654    0.495609
     19          7           0        4.248988   -0.757748   -0.648140
     20          6           0        3.192038   -0.719502   -1.509062
     21          7           0        2.081079   -0.329136   -0.845343
     22          1           0       -5.468620   -3.338139    1.902996
     23          1           0       -4.557142   -1.818574    1.836631
     24          1           0       -3.822025   -3.275294    2.541558
     25          1           0       -4.659988   -2.967775   -0.430389
     26          1           0       -3.917170   -4.405717    0.252952
     27          1           0       -2.812465   -1.173994   -1.540407
     28          1           0       -1.365696   -3.847559    1.385413
     29          1           0        0.638497   -2.479448    0.566742
     30          1           0       -3.279442    2.927486    2.320693
     31          1           0       -4.002765    4.546136    2.266928
     32          1           0       -2.254984    4.370849    2.480247
     33          1           0       -3.885996    3.613703   -0.044531
     34          1           0       -2.872889    5.042157    0.092271
     35          1           0       -2.541454    1.216143   -0.761150
     36          1           0       -0.177556    4.550367    0.286920
     37          1           0        1.419844    2.746549   -0.583588
     38          1           0        3.566619    1.002656    3.101015
     39          1           0        3.286815   -0.733188    3.398274
     40          1           0        4.775030    0.040050    3.958448
     41          1           0        5.269197   -1.293061    1.917344
     42          1           0        5.540603    0.420258    1.621082
     43          1           0        1.769413    0.207422    1.247990
     44          1           0        5.198431   -1.016710   -0.897195
     45          1           0        3.258245   -0.965360   -2.557669
     46          8           0       -0.785325    0.023183   -3.385741
     47          1           0       -1.138125   -0.711228   -3.927250
     48          1           0       -1.018236    0.886801   -3.776040
     49         25           0        0.233889   -0.122086   -1.621257
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553245   0.000000
     3  C    2.546395   1.502863   0.000000
     4  C    3.638349   2.637603   1.384173   0.000000
     5  N    3.233770   2.558198   1.403591   2.206973   0.000000
     6  C    4.400338   3.697088   2.261655   2.213102   1.363527
     7  N    4.621165   3.765280   2.284452   1.410232   2.214756
     8  C    6.996060   7.491931   6.980716   6.409100   7.388196
     9  C    7.189996   7.376130   6.750647   5.917441   7.288761
    10  C    6.899315   6.858641   5.973937   4.995215   6.366198
    11  C    6.012354   5.746670   4.758415   3.676247   5.195396
    12  N    7.871612   7.777097   6.711365   5.693780   6.859224
    13  C    7.700904   7.405603   6.165738   5.085997   6.159788
    14  N    6.605679   6.171206   4.927569   3.776070   5.056802
    15  C    9.117422   9.107871   7.840745   7.616323   6.769780
    16  C    9.586185   9.326021   7.946985   7.582710   6.878730
    17  C    8.744431   8.315720   6.869064   6.350876   5.920586
    18  C    7.588687   7.176790   5.726794   5.123225   4.923768
    19  N    9.297119   8.646566   7.161454   6.527966   6.289334
    20  C    8.609893   7.821061   6.322075   5.528856   5.647078
    21  N    7.504445   6.833462   5.334288   4.507217   4.734805
    22  H    1.094925   2.181594   3.480852   4.561693   4.228017
    23  H    1.096220   2.202240   2.817125   3.569979   3.580851
    24  H    1.097601   2.212242   2.850677   4.060451   3.036309
    25  H    2.178951   1.095489   2.119911   2.782643   3.422854
    26  H    2.183403   1.098653   2.142647   3.363200   2.836251
    27  H    4.065714   3.062506   2.215217   1.077518   3.262321
    28  H    3.267857   2.844639   2.153456   3.189054   1.014607
    29  H    5.264029   4.672526   3.296195   3.261176   2.164799
    30  H    5.984456   6.581596   6.142701   5.732885   6.532325
    31  H    7.487113   8.091306   7.740961   7.232004   8.239805
    32  H    7.645346   8.154679   7.521115   6.947740   7.746557
    33  H    6.786508   6.934972   6.471612   5.658197   7.204164
    34  H    8.275165   8.425860   7.776241   6.868292   8.308834
    35  H    5.196030   4.866627   4.022924   2.965431   4.702775
    36  H    8.729279   8.720998   7.677416   6.694339   7.779994
    37  H    8.492257   8.148879   6.821582   5.764053   6.641079
    38  H    9.045080   9.100384   7.839811   7.505418   6.911285
    39  H    8.229674   8.274018   7.075607   7.010437   5.939856
    40  H    9.958802  10.027760   8.808467   8.654960   7.692143
    41  H    9.878880   9.572819   8.223200   7.978989   7.049175
    42  H   10.554872  10.281877   8.876344   8.406716   7.870564
    43  H    6.995738   6.779800   5.407492   4.890394   4.647169
    44  H   10.203404   9.515049   8.039992   7.436105   7.127663
    45  H    9.058023   8.116018   6.642724   5.774210   6.089482
    46  O    6.962485   5.914815   4.743416   3.395652   5.179895
    47  H    6.933702   5.730430   4.671607   3.415314   5.208375
    48  H    7.534766   6.566820   5.479104   4.102542   6.007251
    49  Mn   6.421182   5.614525   4.189112   3.020336   4.128274
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349731   0.000000
     8  C    7.120047   6.512370   0.000000
     9  C    6.886587   6.025233   1.553269   0.000000
    10  C    5.755700   4.846897   2.551364   1.503600   0.000000
    11  C    4.568126   3.542222   3.562553   2.634149   1.384443
    12  N    6.019382   5.202356   3.340803   2.563577   1.403534
    13  C    5.139571   4.333108   4.463740   3.701428   2.262759
    14  N    4.106472   3.126695   4.599274   3.764052   2.283878
    15  C    5.814685   6.390715   8.270311   8.516365   7.395980
    16  C    5.753522   6.233883   8.975211   8.966368   7.683492
    17  C    4.669021   4.962196   8.303562   8.089674   6.707280
    18  C    3.647147   3.769832   7.078235   6.823766   5.436482
    19  N    4.979229   5.121465   9.138655   8.714372   7.252931
    20  C    4.301002   4.162601   8.597520   8.000844   6.507293
    21  N    3.374107   3.131898   7.309616   6.774416   5.301592
    22  H    5.445483   5.641504   7.658364   7.890382   7.742356
    23  H    4.513538   4.537461   5.948028   6.193299   6.025764
    24  H    4.246688   4.768680   7.285381   7.624384   7.260710
    25  H    4.371916   4.120236   7.483709   7.219184   6.796268
    26  H    4.079698   4.350836   8.570381   8.459781   7.890832
    27  H    3.238597   2.186767   6.221711   5.535922   4.712400
    28  H    2.118046   3.188549   8.020499   8.067656   7.202068
    29  H    1.077460   2.166435   7.587429   7.419071   6.208864
    30  H    6.398373   5.913196   1.096087   2.200887   2.824426
    31  H    8.076327   7.464321   1.095080   2.181371   3.484535
    32  H    7.357463   6.845224   1.097199   2.210370   2.850425
    33  H    6.946792   6.010565   2.175948   1.095708   2.120922
    34  H    7.827834   6.914858   2.183286   1.098457   2.142358
    35  H    4.307935   3.226883   3.910607   3.055500   2.215304
    36  H    6.929854   6.175967   3.450206   2.852724   2.153522
    37  H    5.489120   4.810451   5.355374   4.677912   3.297519
    38  H    5.937122   6.330420   7.406673   7.676116   6.615500
    39  H    5.118667   5.860353   8.075407   8.392797   7.309064
    40  H    6.806750   7.449261   9.044049   9.392150   8.338852
    41  H    5.994131   6.633331   9.904863   9.908715   8.611782
    42  H    6.693366   7.041871   9.370768   9.313028   8.034642
    43  H    3.511975   3.671999   6.210851   6.128100   4.842528
    44  H    5.848620   6.037912  10.114506   9.678975   8.213835
    45  H    4.791453   4.505876   9.247094   8.506870   7.007158
    46  O    4.354494   3.081660   7.043957   5.924996   4.694304
    47  H    4.537861   3.327699   7.777621   6.669661   5.523557
    48  H    5.202578   3.894863   6.845838   5.580671   4.430020
    49  Mn   2.977448   1.963629   6.389272   5.608290   4.187288
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207566   0.000000
    13  C    2.214397   1.364774   0.000000
    14  N    1.409475   2.215148   1.350716   0.000000
    15  C    7.137214   6.608726   5.830830   6.178844   0.000000
    16  C    7.274810   6.821160   5.809796   6.108180   1.542567
    17  C    6.135635   5.924848   4.758154   4.885111   2.547736
    18  C    4.791064   4.800483   3.633931   3.592946   3.083391
    19  N    6.550580   6.482571   5.187158   5.200413   3.874547
    20  C    5.658101   5.882899   4.527238   4.306811   4.786506
    21  N    4.430257   4.788207   3.469978   3.124490   4.459271
    22  H    6.906705   8.793180   8.695598   7.593956  10.164461
    23  H    5.268980   7.064794   7.043449   6.019127   8.892984
    24  H    6.407391   8.099830   7.868285   6.854183   8.549929
    25  H    5.689146   7.827178   7.532467   6.255759   9.872464
    26  H    6.734352   8.751742   8.286960   7.039665   9.556023
    27  H    3.400589   5.554622   5.073007   3.732354   8.389651
    28  H    6.097663   7.669648   6.989734   5.958470   6.877850
    29  H    5.121355   6.246224   5.257457   4.428100   4.947352
    30  H    3.451476   3.729792   4.609230   4.505081   7.925201
    31  H    4.503270   4.308345   5.495970   5.624194   9.277059
    32  H    3.971834   3.167684   4.318753   4.736003   7.687574
    33  H    2.799669   3.408527   4.365300   4.125184   9.274276
    34  H    3.403629   2.780294   4.052110   4.363871   9.079136
    35  H    1.076940   3.262309   3.239004   2.185215   7.750621
    36  H    3.189821   1.014834   2.119371   3.189350   6.822619
    37  H    3.263371   2.165905   1.078044   2.169348   5.313607
    38  H    6.523831   5.756641   5.113030   5.630826   1.097134
    39  H    6.936494   6.713058   5.951177   6.086425   1.097070
    40  H    8.159128   7.515773   6.813559   7.232304   1.094328
    41  H    8.099154   7.819532   6.762085   6.930299   2.171075
    42  H    7.748322   7.022213   6.042824   6.534058   2.170920
    43  H    4.307677   4.296346   3.334535   3.318538   2.967965
    44  H    7.530641   7.389846   6.097762   6.163478   4.326404
    45  H    6.086491   6.441142   5.078615   4.761695   5.837799
    46  O    3.501060   4.936215   4.061513   2.992093   8.121700
    47  H    4.282472   5.871520   5.023660   3.900263   8.797091
    48  H    3.419310   4.672794   3.958444   3.060008   8.618145
    49  Mn   3.009187   4.140513   2.996262   1.967603   6.102985
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505770   0.000000
    18  C    2.648916   1.386682   0.000000
    19  N    2.553683   1.404203   2.210342   0.000000
    20  C    3.696639   2.261684   2.214839   1.363742   0.000000
    21  N    3.774286   2.287889   1.412662   2.218655   1.351717
    22  H   10.659888   9.832929   8.683167  10.372976   9.669871
    23  H    9.432422   8.587207   7.354320   9.211263   8.511839
    24  H    9.100253   8.393730   7.332693   9.036231   8.493331
    25  H   10.034926   8.932721   7.735514   9.181584   8.238482
    26  H    9.712071   8.732364   7.698788   8.989204   8.199617
    27  H    8.323407   7.028654   5.759751   7.129764   6.021761
    28  H    7.076056   6.284733   5.425945   6.723611   6.239845
    29  H    4.812417   3.814144   2.992100   4.180411   3.731882
    30  H    8.683852   8.015266   6.756079   8.892254   8.357487
    31  H   10.032797   9.391471   8.170713  10.233290   9.682470
    32  H    8.464874   7.933546   6.810759   8.853868   8.455549
    33  H    9.678459   8.710275   7.388800   9.254831   8.427341
    34  H    9.486385   8.634992   7.436706   9.214567   8.517295
    35  H    7.891856   6.709803   5.335515   7.072420   6.097461
    36  H    7.103415   6.360982   5.368136   6.974576   6.507782
    37  H    5.131525   4.129846   3.233344   4.504256   4.001335
    38  H    2.197277   2.838802   3.039495   4.197715   4.935478
    39  H    2.196829   2.835428   3.078119   4.159308   4.908270
    40  H    2.172477   3.481405   4.162591   4.704663   5.742512
    41  H    1.099675   2.135505   3.353213   2.812311   4.047693
    42  H    1.099820   2.135885   3.313584   2.864496   4.075857
    43  H    3.086991   2.222941   1.077494   3.267285   3.237960
    44  H    2.835530   2.155086   3.193202   1.015151   2.118567
    45  H    4.668156   3.295624   3.266057   2.161244   1.079077
    46  O    7.609230   6.130522   5.067809   5.783478   4.460148
    47  H    8.239551   6.749283   5.739165   6.306799   4.959639
    48  H    8.130052   6.672525   5.605309   6.342866   5.044384
    49  Mn   5.684691   4.248551   3.079371   4.179958   3.019957
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.579360   0.000000
    23  H    7.312823   1.773211   0.000000
    24  H    7.416035   1.767198   1.777457   0.000000
    25  H    7.250971   2.497146   2.543741   3.103098   0.000000
    26  H    7.335104   2.503869   3.100147   2.554334   1.756818
    27  H    5.014347   4.857541   3.855356   4.700757   2.804128
    28  H    5.407017   4.166700   3.808636   2.774475   3.863096
    29  H    2.949385   6.310294   5.389252   4.942623   5.413564
    30  H    7.025991   6.650190   4.938817   6.230382   6.650447
    31  H    8.394502   8.027638   6.403281   7.828337   8.010387
    32  H    7.207694   8.371928   6.634993   7.805312   8.252954
    33  H    7.196753   7.390918   5.787818   7.358684   6.638056
    34  H    7.366933   8.958008   7.276615   8.722377   8.223497
    35  H    4.874709   6.033859   4.474480   5.720206   4.701357
    36  H    5.494816   9.635122   7.883259   8.922248   8.782322
    37  H    3.156831   9.521421   7.900769   8.573582   8.345137
    38  H    4.422018  10.095212   8.692151   8.556046   9.793478
    39  H    4.430050   9.256309   8.071210   7.598149   9.099654
    40  H    5.519971  10.980411   9.749155   9.322469  10.831826
    41  H    4.327319  10.930840   9.840712   9.325728  10.339499
    42  H    4.314296  11.636495  10.345205  10.107580  10.942548
    43  H    2.183363   8.086357   6.669067   6.713182   7.364512
    44  H    3.192700  11.270142  10.163070   9.914376  10.060467
    45  H    2.173146  10.083937   9.006560   9.025970   8.439988
    46  O    3.846299   7.823201   6.700137   7.431983   5.717775
    47  H    4.472965   7.723058   6.792512   7.458099   5.451932
    48  H    4.435452   8.361070   7.165541   8.068229   6.270047
    49  Mn   2.014205   7.435184   6.147279   6.612276   5.784993
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.857531   0.000000
    28  H    2.846757   4.219184   0.000000
    29  H    4.956116   4.248933   2.561004   0.000000
    30  H    7.645790   5.652283   7.102000   6.903733   0.000000
    31  H    9.176006   6.973700   8.842246   8.590156   1.773729
    32  H    9.206075   6.871807   8.338569   7.678562   1.777152
    33  H    8.024996   5.129537   8.004192   7.613881   2.536353
    34  H    9.506769   6.427272   9.108837   8.314415   3.098868
    35  H    5.875909   2.528526   5.624164   5.052998   3.601538
    36  H    9.705529   6.561263   8.552399   7.082552   4.048663
    37  H    8.963170   5.847957   7.424180   5.407847   5.527284
    38  H    9.662767   8.183723   7.127105   5.207830   7.154190
    39  H    8.676284   7.860413   5.949519   4.252126   7.594567
    40  H   10.442695   9.448883   7.709899   5.912905   8.711719
    41  H    9.841147   8.791103   7.129532   4.967396   9.542271
    42  H   10.705666   9.072508   8.121993   5.792285   9.196131
    43  H    7.389748   5.538690   5.127443   2.993717   5.834414
    44  H    9.792977   8.038217   7.504117   5.007566   9.888671
    45  H    8.439326   6.158886   6.725756   4.349424   9.038474
    46  O    6.531745   2.991285   6.171173   4.890046   6.871607
    47  H    6.232691   2.952048   6.173552   5.145771   7.540708
    48  H    7.255849   3.530466   7.012524   5.739003   6.815248
    49  Mn   6.252475   3.223867   5.047562   3.241636   6.097734
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769454   0.000000
    33  H    2.495178   3.099674   0.000000
    34  H    2.500358   2.556343   1.756583   0.000000
    35  H    4.732181   4.532206   2.840709   3.934026   0.000000
    36  H    4.307281   3.026320   3.839235   2.746737   4.219421
    37  H    6.385032   5.052701   5.403191   4.914688   4.250359
    38  H    8.399257   6.754342   8.500206   8.175413   7.229831
    39  H    9.071338   7.589829   9.066288   9.067867   7.420877
    40  H   10.010780   8.388206  10.188632   9.922654   8.785712
    41  H   10.963015   9.434513  10.570849  10.476614   8.629989
    42  H   10.417094   8.781600  10.091240   9.720394   8.463339
    43  H    7.292511   5.920166   6.727334   6.801568   4.861866
    44  H   11.207985   9.797260  10.232037  10.140765   8.056673
    45  H   10.313854   9.178857   8.850077   8.983499   6.451585
    46  O    7.922227   7.447947   5.802558   6.453262   3.375740
    47  H    8.614748   8.254145   6.428944   7.229619   3.963368
    48  H    7.669133   7.266998   5.439136   5.972483   3.393851
    49  Mn   7.406721   6.572921   5.780626   6.265593   3.198933
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561880   0.000000
    38  H    5.875732   4.607179   0.000000
    39  H    7.042609   5.607974   1.783202   0.000000
    40  H    7.638794   6.261988   1.766935   1.768185   0.000000
    41  H    8.152978   6.114788   3.093568   2.537016   2.487467
    42  H    7.178797   5.220426   2.534955   3.093284   2.488762
    43  H    4.855463   3.150245   2.701120   2.794812   4.050719
    44  H    7.829158   5.342114   4.767214   4.710171   4.987312
    45  H    7.093635   4.588571   5.999074   5.960535   6.765447
    46  O    5.861161   4.486820   7.872533   7.948413   9.211674
    47  H    6.809281   5.447890   8.629515   8.558263   9.885042
    48  H    5.534989   4.426584   8.266088   8.522242   9.700578
    49  Mn   5.063817   3.272967   5.888293   5.906733   7.195927
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759800   0.000000
    43  H    3.866260   3.795572   0.000000
    44  H    2.828959   2.919534   4.225930   0.000000
    45  H    4.917018   4.958937   4.251480   2.554239   0.000000
    46  O    8.155516   8.077333   5.294534   6.563503   4.244217
    47  H    8.692042   8.756121   6.006730   7.030398   4.611768
    48  H    8.757753   8.506759   5.785622   7.110419   4.816972
    49  Mn   6.264759   6.242445   3.270931   5.096204   3.276386
                   46         47         48         49
    46  O    0.000000
    47  H    0.978294   0.000000
    48  H    0.975919   1.609638   0.000000
    49  Mn   2.042866   2.747201   2.688635   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.286856   -2.939628   -2.050618
      2          6           0        3.802854   -3.363246   -0.636808
      3          6           0        2.468669   -2.773260   -0.275613
      4          6           0        2.106289   -1.784989    0.623240
      5          7           0        1.268877   -3.137901   -0.906172
      6          6           0        0.242887   -2.393205   -0.404197
      7          7           0        0.718570   -1.549663    0.535982
      8          6           0        3.013278    3.939251   -2.113000
      9          6           0        2.901967    3.957298   -0.563830
     10          6           0        1.742998    3.151958   -0.045146
     11          6           0        1.670349    1.861216    0.450220
     12          7           0        0.417162    3.612372   -0.035911
     13          6           0       -0.404701    2.634315    0.444252
     14          7           0        0.331090    1.545163    0.755368
     15          6           0       -4.239101    0.100175   -3.143796
     16          6           0       -4.913551   -0.258864   -1.803750
     17          6           0       -3.946708   -0.347416   -0.652786
     18          6           0       -2.586896   -0.096825   -0.547893
     19          7           0       -4.337818   -0.742091    0.636807
     20          6           0       -3.255320   -0.731024    1.466185
     21          7           0       -2.160346   -0.340238    0.776652
     22          1           0        5.270039   -3.377746   -2.251278
     23          1           0        4.377961   -1.850084   -2.129944
     24          1           0        3.605949   -3.285608   -2.838902
     25          1           0        4.535488   -3.042125    0.111673
     26          1           0        3.756632   -4.459193   -0.575141
     27          1           0        2.742004   -1.249716    1.309093
     28          1           0        1.178931   -3.853099   -1.620193
     29          1           0       -0.784579   -2.479202   -0.716991
     30          1           0        3.139458    2.917423   -2.488969
     31          1           0        3.882084    4.527031   -2.427470
     32          1           0        2.126874    4.374286   -2.591412
     33          1           0        3.823851    3.553216   -0.130906
     34          1           0        2.823124    4.994631   -0.211224
     35          1           0        2.474585    1.157192    0.581960
     36          1           0        0.117867    4.535164   -0.333842
     37          1           0       -1.472916    2.732578    0.551214
     38          1           0       -3.747876    1.080147   -3.098461
     39          1           0       -3.496447   -0.652763   -3.435533
     40          1           0       -4.991972    0.146474   -3.936637
     41          1           0       -5.439941   -1.218914   -1.906235
     42          1           0       -5.683256    0.491405   -1.570821
     43          1           0       -1.905234    0.231682   -1.314974
     44          1           0       -5.282249   -0.995533    0.909479
     45          1           0       -3.292987   -0.995556    2.511657
     46          8           0        0.784246   -0.065496    3.235902
     47          1           0        1.144808   -0.813518    3.753123
     48          1           0        1.038311    0.788221    3.634696
     49         25           0       -0.288657   -0.167218    1.500439
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2078471      0.1593815      0.1241916
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2126.8645972745 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13195 LenP2D=   52091.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977   -0.000530   -0.002110   -0.006346 Ang=  -0.77 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0396 S= 0.6356
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35803352     A.U. after   48 cycles
            NFock= 48  Conv=0.69D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0280 S= 0.6305
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0280,   after     0.7571
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13195 LenP2D=   52091.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000080555    0.000074054   -0.000057932
      3        6          -0.000070387    0.000171720   -0.000112774
      4        6          -0.000012226   -0.000103271   -0.000022422
      5        7           0.000188345   -0.000247592    0.000160691
      6        6           0.000281132   -0.000243342   -0.000061868
      7        7          -0.001199971   -0.000271809   -0.000065769
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000010604   -0.000080762   -0.000072312
     10        6           0.000061509   -0.000120850    0.000194620
     11        6          -0.000094022    0.000394073   -0.000824214
     12        7           0.000135855    0.000188052    0.000117185
     13        6           0.000030675    0.000073828    0.000145384
     14        7           0.000049573    0.000547152    0.000827247
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000023904    0.000050761    0.000005201
     17        6          -0.000062327    0.000289895    0.000024432
     18        6           0.000245813   -0.000609553   -0.000040765
     19        7           0.000110943   -0.000204802   -0.000124511
     20        6          -0.000154728    0.000198807   -0.000400568
     21        7          -0.000267358    0.000560020    0.001101762
     22        1          -0.000022315    0.000011589    0.000001526
     23        1           0.000009948   -0.000013609   -0.000040402
     24        1           0.000019778    0.000009229   -0.000036502
     25        1           0.000019627   -0.000053617    0.000002934
     26        1           0.000005873   -0.000031294    0.000081479
     27        1           0.000023177    0.000205496   -0.000108100
     28        1          -0.000026383    0.000034024   -0.000059416
     29        1           0.000041720    0.000061651    0.000038608
     30        1          -0.000008353   -0.000071022   -0.000013411
     31        1          -0.000002974   -0.000019287    0.000051640
     32        1           0.000008934   -0.000016220   -0.000030049
     33        1           0.000017977    0.000052792   -0.000059356
     34        1           0.000022732    0.000018668    0.000071829
     35        1           0.000084412   -0.000254339    0.000092208
     36        1          -0.000042727   -0.000079773   -0.000021491
     37        1           0.000009743   -0.000028610   -0.000054801
     38        1          -0.000003165    0.000005299   -0.000006249
     39        1           0.000015289    0.000019502   -0.000019081
     40        1           0.000007250    0.000006985    0.000017086
     41        1           0.000002270   -0.000016869    0.000001478
     42        1           0.000019685    0.000001625    0.000019999
     43        1          -0.000037366    0.000055448   -0.000037505
     44        1          -0.000053177   -0.000014204    0.000036233
     45        1           0.000005298   -0.000018220    0.000003275
     46        8          -0.002549314   -0.002136879    0.000376861
     47        1           0.000945081   -0.000406127    0.000205416
     48        1          -0.000118995    0.002171696   -0.001064973
     49       25           0.002498706   -0.000291451   -0.000298255
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002549314 RMS     0.000459721

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002376109 RMS     0.000248349
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8
 DE= -2.21D-04 DEPred=-1.06D-04 R= 2.08D+00
 TightC=F SS=  1.41D+00  RLast= 1.19D-01 DXNew= 2.4000D+00 3.5676D-01
 Trust test= 2.08D+00 RLast= 1.19D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00233   0.00516
     Eigenvalues ---    0.00728   0.00747   0.00945   0.01371   0.01396
     Eigenvalues ---    0.01435   0.01528   0.01820   0.01854   0.01878
     Eigenvalues ---    0.01886   0.01904   0.01923   0.01950   0.01987
     Eigenvalues ---    0.02043   0.02103   0.02117   0.02226   0.02271
     Eigenvalues ---    0.02276   0.02304   0.02408   0.02921   0.03079
     Eigenvalues ---    0.03498   0.03832   0.03998   0.04092   0.04340
     Eigenvalues ---    0.05240   0.05301   0.05306   0.05331   0.05351
     Eigenvalues ---    0.05395   0.05555   0.05564   0.05569   0.05633
     Eigenvalues ---    0.08404   0.09458   0.09498   0.09517   0.12561
     Eigenvalues ---    0.12835   0.12905   0.12969   0.13128   0.14582
     Eigenvalues ---    0.15738   0.15901   0.15993   0.15996   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16009   0.16047
     Eigenvalues ---    0.16215   0.17246   0.18312   0.20718   0.22139
     Eigenvalues ---    0.22726   0.22765   0.22787   0.23146   0.23242
     Eigenvalues ---    0.23570   0.23612   0.24100   0.24756   0.24930
     Eigenvalues ---    0.25360   0.27315   0.27318   0.28189   0.31743
     Eigenvalues ---    0.31890   0.32002   0.33737   0.33747   0.33872
     Eigenvalues ---    0.33876   0.33965   0.33975   0.33978   0.33993
     Eigenvalues ---    0.34073   0.34138   0.34191   0.34198   0.34253
     Eigenvalues ---    0.34273   0.34331   0.36158   0.36215   0.36340
     Eigenvalues ---    0.36342   0.36372   0.36435   0.38849   0.39216
     Eigenvalues ---    0.39938   0.42764   0.42898   0.43175   0.45050
     Eigenvalues ---    0.45115   0.45146   0.45157   0.45247   0.45303
     Eigenvalues ---    0.50251   0.50538   0.50802   0.51539   0.53295
     Eigenvalues ---    0.53419   0.53607   0.569001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-6.00298827D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.72872   -1.72963   -0.36671    0.37277   -0.00515
 Iteration  1 RMS(Cart)=  0.05041282 RMS(Int)=  0.00079789
 Iteration  2 RMS(Cart)=  0.00160821 RMS(Int)=  0.00015048
 Iteration  3 RMS(Cart)=  0.00000199 RMS(Int)=  0.00015047
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015047
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00001   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00006   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00009   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00010   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00015   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00004   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00009   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00008   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93521   0.00003   0.00068   0.00003   0.00071   2.93592
    R2        2.06911   0.00002   0.00022  -0.00011   0.00017   2.06928
    R3        2.07156  -0.00002  -0.00027   0.00012  -0.00020   2.07136
    R4        2.07417  -0.00002   0.00004  -0.00018  -0.00017   2.07400
    R5        2.84000  -0.00012  -0.00014   0.00016  -0.00005   2.83995
    R6        2.07017  -0.00003  -0.00005   0.00000  -0.00004   2.07013
    R7        2.07615   0.00003   0.00005  -0.00010  -0.00005   2.07610
    R8        2.61571   0.00000   0.00038  -0.00040  -0.00004   2.61566
    R9        2.65240   0.00024  -0.00067   0.00119   0.00051   2.65291
   R10        2.66495  -0.00020  -0.00151   0.00020  -0.00135   2.66361
   R11        2.03621   0.00016  -0.00034   0.00036   0.00002   2.03624
   R12        2.57669  -0.00005   0.00118  -0.00077   0.00037   2.57707
   R13        1.91733  -0.00007  -0.00013   0.00000  -0.00013   1.91720
   R14        2.55062   0.00017   0.00034   0.00028   0.00061   2.55123
   R15        2.03611   0.00005  -0.00013   0.00040   0.00027   2.03638
   R16        3.71072   0.00050   0.01186  -0.00433   0.00746   3.71818
   R17        2.93525  -0.00002   0.00000   0.00015   0.00015   2.93540
   R18        2.07130   0.00006  -0.00037   0.00029  -0.00011   2.07120
   R19        2.06940   0.00001   0.00035  -0.00009   0.00026   2.06966
   R20        2.07341  -0.00001  -0.00009  -0.00009  -0.00015   2.07326
   R21        2.84139   0.00005  -0.00031   0.00040   0.00010   2.84149
   R22        2.07059  -0.00001   0.00012   0.00004   0.00016   2.07075
   R23        2.07578   0.00000  -0.00007  -0.00011  -0.00018   2.07560
   R24        2.61622   0.00002   0.00001  -0.00044  -0.00048   2.61574
   R25        2.65229   0.00014   0.00053   0.00001   0.00056   2.65285
   R26        2.66352  -0.00019  -0.00049   0.00029  -0.00022   2.66330
   R27        2.03512   0.00009   0.00028   0.00008   0.00035   2.03548
   R28        2.57905   0.00008  -0.00026  -0.00011  -0.00034   2.57871
   R29        1.91776  -0.00009   0.00012  -0.00027  -0.00015   1.91761
   R30        2.55248   0.00012   0.00052  -0.00014   0.00038   2.55287
   R31        2.03721   0.00001  -0.00012   0.00004  -0.00007   2.03714
   R32        3.71823   0.00075  -0.00421   0.00262  -0.00160   3.71663
   R33        2.91503   0.00001  -0.00031   0.00022  -0.00008   2.91495
   R34        2.07328   0.00001  -0.00008   0.00006  -0.00001   2.07327
   R35        2.07316  -0.00003  -0.00002  -0.00010  -0.00016   2.07300
   R36        2.06798   0.00002   0.00009   0.00001   0.00013   2.06811
   R37        2.84549  -0.00003   0.00016   0.00014   0.00027   2.84576
   R38        2.07808   0.00002   0.00000   0.00002   0.00002   2.07810
   R39        2.07836   0.00001   0.00021  -0.00007   0.00014   2.07850
   R40        2.62045  -0.00017  -0.00038  -0.00016  -0.00058   2.61987
   R41        2.65356   0.00018   0.00104   0.00031   0.00136   2.65492
   R42        2.66954  -0.00022  -0.00020  -0.00027  -0.00051   2.66904
   R43        2.03617   0.00001   0.00013  -0.00006   0.00007   2.03624
   R44        2.57710   0.00009  -0.00003  -0.00020  -0.00021   2.57689
   R45        1.91836  -0.00006  -0.00007  -0.00006  -0.00013   1.91823
   R46        2.55437   0.00006   0.00033   0.00027   0.00061   2.55498
   R47        2.03916   0.00000   0.00000   0.00008   0.00008   2.03924
   R48        3.80630  -0.00006   0.00285  -0.00344  -0.00062   3.80568
   R49        1.84871  -0.00015  -0.00040  -0.00039  -0.00079   1.84792
   R50        1.84422   0.00238   0.00401  -0.00008   0.00393   1.84815
   R51        3.86046   0.00125  -0.01412   0.00545  -0.00867   3.85179
    A1        1.91504   0.00003   0.00002  -0.00024  -0.00026   1.91479
    A2        1.94210  -0.00006  -0.00056  -0.00021  -0.00074   1.94136
    A3        1.95459  -0.00004  -0.00046  -0.00021  -0.00065   1.95393
    A4        1.88579   0.00001   0.00043   0.00002   0.00043   1.88622
    A5        1.87476   0.00002   0.00062   0.00056   0.00115   1.87590
    A6        1.88902   0.00004   0.00002   0.00011   0.00018   1.88920
    A7        1.96961  -0.00020  -0.00044   0.00017  -0.00044   1.96917
    A8        1.91088   0.00003  -0.00022  -0.00029  -0.00046   1.91042
    A9        1.91374   0.00004  -0.00012  -0.00035  -0.00040   1.91334
   A10        1.89065   0.00007  -0.00002   0.00057   0.00059   1.89124
   A11        1.91853   0.00007   0.00075  -0.00009   0.00071   1.91924
   A12        1.85688  -0.00002   0.00008  -0.00002   0.00004   1.85692
   A13        2.30336   0.00004  -0.00152  -0.00052  -0.00204   2.30133
   A14        2.15185  -0.00019   0.00137  -0.00001   0.00132   2.15317
   A15        1.82702   0.00015  -0.00001   0.00049   0.00051   1.82753
   A16        1.91408  -0.00018   0.00150  -0.00220  -0.00074   1.91334
   A17        2.23136   0.00025  -0.00094   0.00160   0.00068   2.23203
   A18        2.13773  -0.00007  -0.00053   0.00058   0.00007   2.13780
   A19        1.91338  -0.00009  -0.00136   0.00129  -0.00008   1.91330
   A20        2.18347   0.00002   0.00071  -0.00031   0.00041   2.18388
   A21        2.18629   0.00007   0.00062  -0.00099  -0.00037   2.18592
   A22        1.90984  -0.00012   0.00152  -0.00267  -0.00116   1.90868
   A23        2.17374   0.00009  -0.00029   0.00111   0.00083   2.17457
   A24        2.19960   0.00003  -0.00123   0.00154   0.00032   2.19992
   A25        1.86044   0.00025  -0.00167   0.00312   0.00148   1.86192
   A26        2.20414   0.00007   0.00722  -0.00099   0.00626   2.21040
   A27        2.21598  -0.00031  -0.00560  -0.00215  -0.00781   2.20817
   A28        1.94034  -0.00006  -0.00016  -0.00035  -0.00050   1.93984
   A29        1.91455   0.00010  -0.00024   0.00082   0.00058   1.91514
   A30        1.95237  -0.00004   0.00003  -0.00076  -0.00075   1.95162
   A31        1.88657  -0.00002   0.00006  -0.00004   0.00004   1.88661
   A32        1.88922   0.00003   0.00040  -0.00024   0.00016   1.88938
   A33        1.87855  -0.00001  -0.00008   0.00061   0.00051   1.87906
   A34        1.97476   0.00009  -0.00081   0.00027  -0.00053   1.97423
   A35        1.90656  -0.00001  -0.00032   0.00053   0.00017   1.90673
   A36        1.91375  -0.00004   0.00050  -0.00083  -0.00031   1.91344
   A37        1.89093  -0.00003   0.00035   0.00104   0.00139   1.89232
   A38        1.91744  -0.00002   0.00096  -0.00111  -0.00015   1.91729
   A39        1.85649   0.00001  -0.00068   0.00013  -0.00055   1.85594
   A40        2.29593  -0.00009  -0.00151   0.00107  -0.00051   2.29542
   A41        2.15879   0.00007   0.00089   0.00012   0.00108   2.15987
   A42        1.82752   0.00002   0.00073  -0.00109  -0.00037   1.82715
   A43        1.91387   0.00003   0.00007   0.00003   0.00011   1.91398
   A44        2.23200   0.00018  -0.00104   0.00130   0.00022   2.23222
   A45        2.13709  -0.00021   0.00078  -0.00137  -0.00063   2.13646
   A46        1.91356  -0.00007  -0.00136   0.00191   0.00055   1.91411
   A47        2.18334   0.00002   0.00065  -0.00108  -0.00042   2.18292
   A48        2.18626   0.00005   0.00068  -0.00082  -0.00013   2.18613
   A49        1.90801  -0.00004   0.00123  -0.00193  -0.00073   1.90729
   A50        2.17280   0.00007   0.00007   0.00094   0.00102   2.17382
   A51        2.20237  -0.00003  -0.00129   0.00099  -0.00029   2.20208
   A52        1.86181   0.00006  -0.00067   0.00109   0.00042   1.86223
   A53        2.18513  -0.00036  -0.00062  -0.00163  -0.00239   2.18274
   A54        2.23623   0.00030   0.00130   0.00052   0.00196   2.23818
   A55        1.94740  -0.00001   0.00021  -0.00007   0.00013   1.94753
   A56        1.94684  -0.00001   0.00018  -0.00017   0.00003   1.94688
   A57        1.91604   0.00002  -0.00014   0.00028   0.00012   1.91616
   A58        1.89750   0.00001  -0.00035  -0.00006  -0.00039   1.89711
   A59        1.87568   0.00000   0.00007  -0.00011  -0.00006   1.87561
   A60        1.87769   0.00000   0.00002   0.00014   0.00016   1.87785
   A61        1.97900  -0.00016   0.00097   0.00001   0.00090   1.97991
   A62        1.90872   0.00002   0.00023  -0.00011   0.00012   1.90885
   A63        1.90837   0.00006  -0.00001  -0.00017  -0.00014   1.90823
   A64        1.90419   0.00004  -0.00058  -0.00002  -0.00058   1.90361
   A65        1.90456   0.00007  -0.00078   0.00029  -0.00047   1.90409
   A66        1.85490  -0.00002   0.00011   0.00001   0.00012   1.85501
   A67        2.31426  -0.00021   0.00308  -0.00071   0.00231   2.31657
   A68        2.14084   0.00020  -0.00327   0.00087  -0.00233   2.13851
   A69        1.82808   0.00001   0.00017  -0.00015   0.00003   1.82811
   A70        1.91334   0.00006   0.00032  -0.00032   0.00001   1.91335
   A71        2.24161   0.00002   0.00021   0.00027   0.00049   2.24209
   A72        2.12824  -0.00009  -0.00056   0.00006  -0.00049   2.12774
   A73        1.91257  -0.00008  -0.00075   0.00064  -0.00012   1.91245
   A74        2.18459   0.00002  -0.00008  -0.00030  -0.00038   2.18422
   A75        2.18602   0.00006   0.00083  -0.00034   0.00050   2.18652
   A76        1.91252  -0.00008   0.00058  -0.00100  -0.00043   1.91209
   A77        2.16461   0.00003   0.00010   0.00029   0.00040   2.16501
   A78        2.20605   0.00005  -0.00068   0.00071   0.00003   2.20608
   A79        1.85825   0.00008  -0.00035   0.00087   0.00053   1.85878
   A80        2.21769   0.00052   0.00919   0.00157   0.01068   2.22837
   A81        2.20716  -0.00060  -0.00881  -0.00248  -0.01120   2.19596
   A82        1.93572   0.00055   0.00099   0.00182   0.00258   1.93830
   A83        2.22010  -0.00082   0.01023  -0.00430   0.00570   2.22581
   A84        2.12637   0.00029  -0.01008   0.00277  -0.00754   2.11883
   A85        1.83916   0.00025   0.02005   0.00415   0.02408   1.86324
   A86        1.81283   0.00034   0.00739   0.00134   0.00954   1.82237
   A87        1.75475  -0.00110  -0.04830  -0.01692  -0.06445   1.69030
   A88        1.80429  -0.00059  -0.01750  -0.00490  -0.02295   1.78134
   A89        1.68397   0.00012   0.00155  -0.00043   0.00117   1.68514
   A90        2.49407   0.00094   0.03998   0.01623   0.05603   2.55010
    D1        3.11904  -0.00001  -0.00081   0.00145   0.00064   3.11968
    D2        1.01185   0.00000  -0.00034   0.00081   0.00050   1.01235
    D3       -1.01921  -0.00002  -0.00024   0.00120   0.00095  -1.01826
    D4        1.03295   0.00000  -0.00101   0.00171   0.00074   1.03369
    D5       -1.07424   0.00001  -0.00054   0.00108   0.00060  -1.07363
    D6       -3.10529  -0.00001  -0.00044   0.00147   0.00105  -3.10425
    D7       -1.08392   0.00002  -0.00032   0.00186   0.00149  -1.08243
    D8        3.09208   0.00003   0.00015   0.00123   0.00135   3.09343
    D9        1.06102   0.00001   0.00025   0.00161   0.00180   1.06282
   D10       -1.89498   0.00008   0.03268   0.01430   0.04701  -1.84797
   D11        1.19200   0.00005   0.02812   0.01352   0.04164   1.23364
   D12        0.22371   0.00005   0.03210   0.01445   0.04655   0.27026
   D13       -2.97250   0.00002   0.02755   0.01367   0.04119  -2.93131
   D14        2.24594   0.00011   0.03259   0.01469   0.04732   2.29326
   D15       -0.95027   0.00008   0.02804   0.01391   0.04196  -0.90832
   D16        3.08935  -0.00013  -0.00705   0.00509  -0.00203   3.08732
   D17       -0.05750   0.00001  -0.00089   0.00071  -0.00020  -0.05770
   D18       -0.00505  -0.00010  -0.00315   0.00577   0.00256  -0.00249
   D19        3.13128   0.00004   0.00300   0.00139   0.00440   3.13568
   D20       -3.09604   0.00009   0.00495  -0.00128   0.00374  -3.09230
   D21        0.05499   0.00004   0.00828  -0.00083   0.00748   0.06247
   D22        0.00359   0.00006   0.00139  -0.00190  -0.00047   0.00311
   D23       -3.12857   0.00001   0.00472  -0.00145   0.00327  -3.12531
   D24        0.00475   0.00010   0.00379  -0.00758  -0.00374   0.00100
   D25       -3.06323   0.00011   0.00475  -0.00719  -0.00236  -3.06559
   D26       -3.13192  -0.00003  -0.00196  -0.00348  -0.00546  -3.13738
   D27        0.08329  -0.00002  -0.00100  -0.00309  -0.00408   0.07921
   D28       -0.00074   0.00000   0.00095  -0.00282  -0.00187  -0.00262
   D29       -3.13826  -0.00007   0.00042  -0.00056  -0.00018  -3.13844
   D30        3.13140   0.00005  -0.00238  -0.00326  -0.00562   3.12578
   D31       -0.00612  -0.00002  -0.00292  -0.00101  -0.00393  -0.01004
   D32       -0.00240  -0.00006  -0.00285   0.00627   0.00339   0.00099
   D33        3.06493  -0.00005  -0.00308   0.00594   0.00278   3.06771
   D34        3.13504   0.00001  -0.00231   0.00397   0.00167   3.13671
   D35       -0.08082   0.00002  -0.00253   0.00364   0.00106  -0.07976
   D36        1.17698   0.00001  -0.02713  -0.00884  -0.03639   1.14060
   D37        3.06830  -0.00043  -0.03655  -0.01224  -0.04935   3.01895
   D38       -0.56494   0.00016  -0.01878  -0.00409  -0.02206  -0.58700
   D39       -1.87627  -0.00001  -0.02633  -0.00859  -0.03529  -1.91156
   D40        0.01504  -0.00044  -0.03576  -0.01199  -0.04825  -0.03321
   D41        2.66499   0.00015  -0.01798  -0.00385  -0.02096   2.64402
   D42       -1.03976   0.00001   0.00059  -0.00257  -0.00196  -1.04172
   D43        1.06815   0.00002   0.00026  -0.00070  -0.00042   1.06773
   D44        3.09628   0.00000  -0.00045  -0.00071  -0.00116   3.09512
   D45       -3.12537   0.00001   0.00077  -0.00283  -0.00208  -3.12745
   D46       -1.01746   0.00002   0.00044  -0.00096  -0.00054  -1.01800
   D47        1.01066   0.00000  -0.00027  -0.00097  -0.00127   1.00939
   D48        1.07458  -0.00002   0.00100  -0.00365  -0.00263   1.07195
   D49       -3.10070  -0.00001   0.00068  -0.00178  -0.00109  -3.10179
   D50       -1.07257  -0.00003  -0.00004  -0.00179  -0.00183  -1.07440
   D51        1.70063  -0.00003  -0.03132  -0.00932  -0.04068   1.65995
   D52       -1.38682  -0.00009  -0.03433  -0.01228  -0.04666  -1.43348
   D53       -0.41612  -0.00005  -0.03063  -0.01089  -0.04153  -0.45765
   D54        2.77961  -0.00011  -0.03364  -0.01385  -0.04751   2.73211
   D55       -2.43745  -0.00003  -0.03054  -0.01103  -0.04157  -2.47903
   D56        0.75828  -0.00010  -0.03355  -0.01399  -0.04755   0.71073
   D57       -3.09648  -0.00002  -0.00177   0.00469   0.00292  -3.09356
   D58        0.02212  -0.00013  -0.01146   0.00245  -0.00901   0.01311
   D59       -0.00146   0.00003   0.00084   0.00725   0.00810   0.00664
   D60        3.11715  -0.00007  -0.00885   0.00501  -0.00384   3.11331
   D61        3.09922   0.00008   0.00170  -0.00280  -0.00109   3.09813
   D62       -0.05072   0.00002  -0.00088  -0.00002  -0.00091  -0.05163
   D63       -0.00049   0.00004  -0.00056  -0.00515  -0.00570  -0.00619
   D64        3.13275  -0.00003  -0.00315  -0.00237  -0.00551   3.12724
   D65        0.00288  -0.00009  -0.00083  -0.00681  -0.00765  -0.00477
   D66       -3.13289   0.00002  -0.00259  -0.00318  -0.00579  -3.13868
   D67       -3.11721   0.00000   0.00824  -0.00476   0.00349  -3.11372
   D68        0.03020   0.00011   0.00647  -0.00112   0.00535   0.03555
   D69        0.00233  -0.00010   0.00007   0.00106   0.00112   0.00345
   D70       -3.13859  -0.00006  -0.00271   0.00280   0.00009  -3.13850
   D71       -3.13089  -0.00003   0.00266  -0.00172   0.00093  -3.12996
   D72        0.01138   0.00001  -0.00012   0.00002  -0.00010   0.01128
   D73       -0.00315   0.00012   0.00046   0.00345   0.00391   0.00076
   D74        3.13239   0.00000   0.00229  -0.00034   0.00196   3.13435
   D75        3.13776   0.00007   0.00330   0.00167   0.00497  -3.14046
   D76       -0.00988  -0.00005   0.00512  -0.00211   0.00301  -0.00687
   D77       -0.72702   0.00008   0.00523  -0.00976  -0.00467  -0.73168
   D78       -2.62450  -0.00016  -0.00339  -0.01084  -0.01447  -2.63897
   D79        1.06783  -0.00100  -0.04151  -0.02696  -0.06813   0.99970
   D80        2.42167   0.00022   0.00309  -0.00533  -0.00239   2.41928
   D81        0.52418  -0.00002  -0.00553  -0.00642  -0.01219   0.51199
   D82       -2.06667  -0.00086  -0.04365  -0.02253  -0.06585  -2.13252
   D83       -1.06634  -0.00002   0.00031  -0.00085  -0.00057  -1.06691
   D84        3.08757   0.00002   0.00023  -0.00075  -0.00054   3.08703
   D85        1.06316   0.00000  -0.00003  -0.00060  -0.00066   1.06250
   D86        1.05974  -0.00003   0.00015  -0.00110  -0.00096   1.05879
   D87       -1.06954   0.00001   0.00006  -0.00100  -0.00092  -1.07046
   D88       -3.09394   0.00000  -0.00020  -0.00085  -0.00105  -3.09499
   D89        3.13937  -0.00002   0.00019  -0.00085  -0.00066   3.13872
   D90        1.01009   0.00002   0.00010  -0.00075  -0.00062   1.00948
   D91       -1.01431   0.00000  -0.00015  -0.00061  -0.00075  -1.01506
   D92        0.07419   0.00001   0.00622  -0.00307   0.00318   0.07737
   D93       -3.07098   0.00008   0.00328   0.00255   0.00587  -3.06511
   D94        2.20600  -0.00004   0.00676  -0.00322   0.00353   2.20953
   D95       -0.93917   0.00003   0.00381   0.00240   0.00622  -0.93295
   D96       -2.05743   0.00000   0.00615  -0.00306   0.00309  -2.05434
   D97        1.08059   0.00007   0.00320   0.00256   0.00577   1.08637
   D98       -3.14020   0.00000   0.00066  -0.00428  -0.00356   3.13943
   D99       -0.00025   0.00004  -0.00380   0.00116  -0.00263  -0.00288
   D100       0.00451  -0.00006   0.00324  -0.00917  -0.00590  -0.00139
   D101      -3.13873  -0.00002  -0.00122  -0.00374  -0.00497   3.13948
   D102       3.13979   0.00000  -0.00078   0.00308   0.00228  -3.14112
   D103      -0.00309  -0.00001   0.00271  -0.00056   0.00216  -0.00093
   D104      -0.00452   0.00005  -0.00300   0.00735   0.00433  -0.00020
   D105       3.13578   0.00004   0.00049   0.00372   0.00420   3.13999
   D106      -0.00291   0.00004  -0.00235   0.00776   0.00539   0.00248
   D107       3.12534  -0.00003   0.00056   0.00511   0.00563   3.13097
   D108       3.14020   0.00000   0.00178   0.00274   0.00453  -3.13845
   D109      -0.01474  -0.00007   0.00468   0.00009   0.00477  -0.00996
   D110       0.00289  -0.00003   0.00165  -0.00277  -0.00110   0.00178
   D111      -3.14154   0.00000   0.00326  -0.00310   0.00019  -3.14135
   D112      -3.13742  -0.00002  -0.00184   0.00087  -0.00098  -3.13840
   D113       0.00134   0.00001  -0.00023   0.00054   0.00031   0.00165
   D114      -0.00001  -0.00001   0.00041  -0.00298  -0.00257  -0.00258
   D115      -3.12836   0.00005  -0.00266  -0.00039  -0.00302  -3.13138
   D116      -3.13868  -0.00004  -0.00126  -0.00264  -0.00390   3.14060
   D117       0.01615   0.00002  -0.00433  -0.00005  -0.00435   0.01180
   D118      -1.13249   0.00000  -0.00257   0.00806   0.00573  -1.12676
   D119       0.78463   0.00018   0.01568   0.01133   0.02693   0.81157
   D120       2.88701   0.00042   0.03153   0.01938   0.05088   2.93789
   D121       1.99319  -0.00007   0.00100   0.00494   0.00615   1.99934
   D122      -2.37287   0.00011   0.01926   0.00820   0.02735  -2.34552
   D123      -0.27049   0.00034   0.03510   0.01625   0.05129  -0.21920
   D124      -0.73997  -0.00030  -0.00667   0.00549  -0.00068  -0.74066
   D125      -2.60770  -0.00039  -0.01928   0.00427  -0.01481  -2.62251
   D126       1.53861  -0.00036  -0.02688  -0.00142  -0.02899   1.50963
   D127       2.34935   0.00028   0.06393   0.01323   0.07765   2.42700
   D128       0.48162   0.00019   0.05132   0.01202   0.06353   0.54515
   D129      -1.65525   0.00021   0.04372   0.00632   0.04935  -1.60590
         Item               Value     Threshold  Converged?
 Maximum Force            0.002376     0.000450     NO 
 RMS     Force            0.000252     0.000300     YES
 Maximum Displacement     0.250001     0.001800     NO 
 RMS     Displacement     0.050861     0.001200     NO 
 Predicted change in Energy=-2.114999D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.971100   -3.317189    0.328615
      3          6           0       -2.621772   -2.741830    0.001819
      4          6           0       -2.235642   -1.712892   -0.839646
      5          7           0       -1.432180   -3.167091    0.614064
      6          6           0       -0.388435   -2.418125    0.156473
      7          7           0       -0.843701   -1.515474   -0.738291
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.931786    4.055600    0.430476
     10          6           0       -1.777710    3.232111   -0.070465
     11          6           0       -1.723484    1.953238   -0.597273
     12          7           0       -0.440458    3.657378   -0.029939
     13          6           0        0.370696    2.668286   -0.505176
     14          7           0       -0.383556    1.605997   -0.862424
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.749791   -0.289538    1.804849
     17          6           0        3.807687   -0.345615    0.631361
     18          6           0        2.449231   -0.100340    0.503044
     19          7           0        4.230862   -0.698776   -0.660928
     20          6           0        3.168458   -0.663808   -1.515077
     21          7           0        2.056058   -0.298492   -0.838971
     22          1           0       -5.468234   -3.334281    1.915619
     23          1           0       -4.552087   -1.818006    1.833120
     24          1           0       -3.813272   -3.274465    2.534607
     25          1           0       -4.685083   -2.973758   -0.427909
     26          1           0       -3.940469   -4.412669    0.251387
     27          1           0       -2.857632   -1.123937   -1.493352
     28          1           0       -1.359413   -3.924487    1.285144
     29          1           0        0.636194   -2.542944    0.465968
     30          1           0       -3.320464    2.919496    2.274562
     31          1           0       -3.991345    4.561545    2.269593
     32          1           0       -2.255499    4.321313    2.517447
     33          1           0       -3.843433    3.717782   -0.075036
     34          1           0       -2.791606    5.106875    0.144887
     35          1           0       -2.540780    1.272612   -0.767508
     36          1           0       -0.127098    4.565713    0.296342
     37          1           0        1.443872    2.739816   -0.577802
     38          1           0        3.547441    0.993773    3.122316
     39          1           0        3.303577   -0.751556    3.392530
     40          1           0        4.782293    0.040417    3.951980
     41          1           0        5.282498   -1.248318    1.884037
     42          1           0        5.517268    0.474857    1.613942
     43          1           0        1.746917    0.196558    1.264415
     44          1           0        5.182331   -0.941327   -0.918356
     45          1           0        3.231285   -0.895229   -2.567213
     46          8           0       -0.902273   -0.005483   -3.326471
     47          1           0       -1.270420   -0.749503   -3.843333
     48          1           0       -1.115943    0.852466   -3.744496
     49         25           0        0.210290   -0.108340   -1.621712
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553622   0.000000
     3  C    2.546315   1.502838   0.000000
     4  C    3.618952   2.636364   1.384150   0.000000
     5  N    3.255034   2.559321   1.403859   2.207604   0.000000
     6  C    4.410079   3.697761   2.261967   2.213996   1.363725
     7  N    4.611633   3.763654   2.283253   1.409520   2.214274
     8  C    6.996060   7.501305   6.997505   6.387681   7.445547
     9  C    7.251263   7.446379   6.817984   5.947548   7.379010
    10  C    6.946097   6.918349   6.033708   5.025375   6.444979
    11  C    6.054816   5.804003   4.817623   3.709658   5.269722
    12  N    7.906250   7.825508   6.760843   5.719975   6.926156
    13  C    7.720904   7.441257   6.203326   5.108776   6.209242
    14  N    6.624591   6.206997   4.965896   3.800759   5.105096
    15  C    9.117422   9.127160   7.869669   7.635967   6.821954
    16  C    9.589542   9.348790   7.975249   7.603655   6.922070
    17  C    8.740657   8.332553   6.890292   6.368292   5.951239
    18  C    7.573522   7.183258   5.739666   5.133340   4.947994
    19  N    9.297243   8.666456   7.181357   6.547980   6.307791
    20  C    8.605530   7.836639   6.336080   5.546267   5.653808
    21  N    7.491013   6.841230   5.344054   4.518763   4.744257
    22  H    1.095016   2.181807   3.480801   4.546430   4.244022
    23  H    1.096114   2.201961   2.816599   3.538452   3.611087
    24  H    1.097512   2.212043   2.849278   4.038936   3.060982
    25  H    2.178928   1.095466   2.120309   2.785510   3.421178
    26  H    2.183421   1.098626   2.143117   3.374253   2.823918
    27  H    4.031304   3.061002   2.215568   1.077531   3.263065
    28  H    3.309033   2.846869   2.153868   3.189617   1.014540
    29  H    5.280410   4.673914   3.296867   3.262063   2.165563
    30  H    5.964281   6.565537   6.140370   5.686312   6.585546
    31  H    7.503369   8.114325   7.769029   7.219309   8.307943
    32  H    7.601768   8.129021   7.506699   6.905223   7.770259
    33  H    6.898313   7.047698   6.574568   5.715054   7.327379
    34  H    8.343140   8.508221   7.851846   6.912860   8.398017
    35  H    5.244242   4.930880   4.088296   3.001925   4.780032
    36  H    8.765752   8.770265   7.727246   6.719919   7.848596
    37  H    8.502903   8.175012   6.849369   5.782214   6.677108
    38  H    9.027426   9.105911   7.858207   7.514468   6.957064
    39  H    8.239508   8.300058   7.111109   7.036933   5.998506
    40  H    9.964219  10.051079   8.841089   8.676704   7.749159
    41  H    9.898860   9.608779   8.261405   8.009788   7.097988
    42  H   10.550192  10.298583   8.898876   8.421043   7.909385
    43  H    6.969680   6.776272   5.414214   4.892224   4.673730
    44  H   10.207889   9.538603   8.061796   7.458407   7.145215
    45  H    9.054887   8.131794   6.653431   5.791404   6.085211
    46  O    6.845111   5.809023   4.639158   3.298094   5.079802
    47  H    6.789698   5.593911   4.536597   3.298774   5.073390
    48  H    7.449855   6.490623   5.405679   4.033974   5.937499
    49  Mn   6.410125   5.620010   4.194245   3.028003   4.129451
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350055   0.000000
     8  C    7.170335   6.517330   0.000000
     9  C    6.960806   6.063248   1.553349   0.000000
    10  C    5.822950   4.884458   2.551025   1.503651   0.000000
    11  C    4.632419   3.581323   3.544802   2.633664   1.384190
    12  N    6.078584   5.236675   3.364337   2.564620   1.403829
    13  C    5.185136   4.362677   4.475774   3.702225   2.263298
    14  N    4.151112   3.157646   4.590689   3.763724   2.283661
    15  C    5.874419   6.427884   8.270311   8.506317   7.387711
    16  C    5.800809   6.265591   8.952572   8.931727   7.650299
    17  C    4.704068   4.987979   8.271940   8.051804   6.670033
    18  C    3.680297   3.793009   7.051820   6.799444   5.413055
    19  N    4.996219   5.140444   9.097392   8.665955   7.204405
    20  C    4.303858   4.174464   8.552429   7.954305   6.459850
    21  N    3.385158   3.146392   7.271373   6.741527   5.268162
    22  H    5.453283   5.633613   7.654475   7.952958   7.789865
    23  H    4.528497   4.522809   5.946346   6.252361   6.068318
    24  H    4.256565   4.756496   7.283188   7.676863   7.298317
    25  H    4.371660   4.120575   7.493613   7.295391   6.862462
    26  H    4.074821   4.354672   8.579643   8.530011   7.951338
    27  H    3.239410   2.186170   6.151754   5.525777   4.708077
    28  H    2.117976   3.188038   8.104551   8.178300   7.295858
    29  H    1.077604   2.167031   7.659329   7.501501   6.282193
    30  H    6.447735   5.905980   1.096030   2.200558   2.824353
    31  H    8.134005   7.475640   1.095216   2.181971   3.484745
    32  H    7.381067   6.830892   1.097119   2.209846   2.848146
    33  H    7.045563   6.068383   2.176210   1.095794   2.122053
    34  H    7.899430   6.959156   2.183054   1.098359   2.142219
    35  H    4.371255   3.264102   3.875862   3.055007   2.215351
    36  H    6.990126   6.210059   3.491629   2.853854   2.153500
    37  H    5.522759   4.833864   5.374582   4.679134   3.298232
    38  H    5.994029   6.362604   7.396183   7.655140   6.600094
    39  H    5.184638   5.903149   8.098381   8.412030   7.326760
    40  H    6.869260   7.488074   9.048820   9.382414   8.330703
    41  H    6.042550   6.669205   9.892766   9.885284   8.587250
    42  H    6.735792   7.067981   9.328943   9.252504   7.978495
    43  H    3.553003   3.695022   6.197809   6.121921   4.839368
    44  H    5.862561   6.055999  10.070409   9.624319   8.159575
    45  H    4.779127   4.509454   9.195992   8.454602   6.954043
    46  O    4.267993   2.997029   6.976924   5.892875   4.674396
    47  H    4.422742   3.226467   7.704405   6.641882   5.508641
    48  H    5.142333   3.836473   6.805337   5.566664   4.427092
    49  Mn   2.975823   1.967577   6.368352   5.605578   4.185346
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207287   0.000000
    13  C    2.214806   1.364597   0.000000
    14  N    1.409358   2.214595   1.350918   0.000000
    15  C    7.143093   6.591538   5.817717   6.179606   0.000000
    16  C    7.259719   6.773719   5.767271   6.087582   1.542526
    17  C    6.114583   5.874352   4.710438   4.858674   2.548576
    18  C    4.779062   4.770201   3.605843   3.577817   3.087254
    19  N    6.518548   6.418369   5.124670   5.161922   3.874835
    20  C    5.623379   5.822590   4.466567   4.265534   4.788378
    21  N    4.406092   4.747213   3.428357   3.095052   4.462399
    22  H    6.949506   8.828760   8.716889   7.614316  10.161294
    23  H    5.303780   7.096218   7.058911   6.030456   8.888494
    24  H    6.442419   8.124236   7.877953   6.864523   8.542048
    25  H    5.751090   7.883348   7.576247   6.298102   9.895511
    26  H    6.794117   8.800845   8.324569   7.079304   9.579132
    27  H    3.399744   5.553853   5.077356   3.737869   8.393605
    28  H    6.182531   7.749748   7.047210   6.012537   6.942606
    29  H    5.187892   6.312614   5.307592   4.474174   5.034119
    30  H    3.425118   3.761599   4.627603   4.493483   7.965113
    31  H    4.490587   4.325986   5.505558   5.617912   9.274443
    32  H    3.948709   3.197555   4.331934   4.722355   7.656921
    33  H    2.807228   3.403810   4.364097   4.129209   9.289445
    34  H    3.411321   2.767581   4.045918   4.366867   9.035984
    35  H    1.077128   3.262279   3.239354   2.184896   7.762190
    36  H    3.189361   1.014755   2.119071   3.188798   6.797804
    37  H    3.263622   2.166281   1.078006   2.169343   5.294243
    38  H    6.522159   5.738888   5.104351   5.630782   1.097126
    39  H    6.964609   6.720847   5.957283   6.103904   1.096985
    40  H    8.165766   7.497681   6.799568   7.232948   1.094398
    41  H    8.092629   7.776978   6.721155   6.913345   2.171137
    42  H    7.713857   6.951639   5.982391   6.498584   2.170834
    43  H    4.312249   4.293860   3.336896   3.323986   2.974180
    44  H    7.494790   7.318000   6.029249   6.121363   4.324608
    45  H    6.045177   6.375397   5.013342   4.714819   5.839450
    46  O    3.458251   4.949439   4.090134   2.989559   8.144676
    47  H    4.248174   5.886545   5.051518   3.901375   8.812239
    48  H    3.389073   4.703376   4.000061   3.067660   8.647398
    49  Mn   3.006503   4.139788   2.997004   1.966754   6.117811
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505914   0.000000
    18  C    2.650107   1.386373   0.000000
    19  N    2.552807   1.404924   2.210694   0.000000
    20  C    3.696296   2.262092   2.215310   1.363633   0.000000
    21  N    3.774395   2.287423   1.412393   2.218490   1.352039
    22  H   10.662587   9.829759   8.668332  10.375786   9.669206
    23  H    9.426661   8.573097   7.330616   9.198540   8.494081
    24  H    9.097713   8.383289   7.308985   9.030709   8.482925
    25  H   10.060173   8.953007   7.747363   9.204559   8.258081
    26  H    9.743412   8.758952   7.712832   9.021971   8.228681
    27  H    8.333501   7.038940   5.761610   7.149856   6.043670
    28  H    7.127785   6.319390   5.453582   6.741185   6.242986
    29  H    4.877717   3.861863   3.042170   4.194340   3.723984
    30  H    8.697560   8.010718   6.748856   8.873078   8.325115
    31  H   10.007819   9.358895   8.144623  10.191350   9.637988
    32  H    8.416759   7.880340   6.763380   8.796377   8.398333
    33  H    9.666234   8.691941   7.383079   9.221903   8.392775
    34  H    9.420691   8.574204   7.396603   9.147129   8.460415
    35  H    7.887316   6.699145   5.329119   7.053571   6.074865
    36  H    7.045076   6.302057   5.334065   6.900944   6.441260
    37  H    5.077707   4.070576   3.200853   4.426979   3.929038
    38  H    2.197328   2.840166   3.043638   4.200562   4.939293
    39  H    2.196753   2.836012   3.082712   4.158505   4.910250
    40  H    2.172579   3.482152   4.166311   4.704190   5.743615
    41  H    1.099685   2.135213   3.354459   2.807985   4.045342
    42  H    1.099894   2.135721   3.313276   2.864837   4.074829
    43  H    3.089597   2.222945   1.077534   3.267805   3.238300
    44  H    2.833331   2.155491   3.193348   1.015083   2.118673
    45  H    4.667724   3.296239   3.266487   2.161404   1.079117
    46  O    7.639173   6.161481   5.089869   5.825362   4.503930
    47  H    8.267797   6.780353   5.757448   6.355657   5.013158
    48  H    8.155136   6.695197   5.626713   6.364202   5.062162
    49  Mn   5.690451   4.251342   3.086667   4.175730   3.011756
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.568474   0.000000
    23  H    7.288111   1.773477   0.000000
    24  H    7.395030   1.767943   1.777415   0.000000
    25  H    7.264227   2.497083   2.542774   3.102737   0.000000
    26  H    7.353480   2.503328   3.099715   2.554365   1.756803
    27  H    5.025328   4.829280   3.797147   4.665026   2.810086
    28  H    5.415270   4.198601   3.864027   2.829330   3.859859
    29  H    2.959129   6.323902   5.414138   4.961061   5.413003
    30  H    6.996893   6.622044   4.914843   6.218973   6.625403
    31  H    8.357883   8.040558   6.419004   7.842512   8.033591
    32  H    7.155254   8.324180   6.590437   7.753889   8.233836
    33  H    7.177607   7.505616   5.898152   7.463421   6.753488
    34  H    7.327060   9.030666   7.341893   8.775045   8.319253
    35  H    4.858435   6.082155   4.512265   5.761866   4.769174
    36  H    5.451201   9.672626   7.917959   8.947966   8.839875
    37  H    3.110353   9.533572   7.908085   8.572994   8.380422
    38  H    4.425603  10.073259   8.670091   8.528971   9.804072
    39  H    4.434768   9.262634   8.079637   7.599384   9.129765
    40  H    5.522719  10.982197   9.750587   9.321004  10.858171
    41  H    4.327454  10.951277   9.851203   9.341389  10.376652
    42  H    4.312172  11.631070  10.329432  10.097723  10.961299
    43  H    2.182859   8.059112   6.637721   6.676607   7.367868
    44  H    3.192667  11.277950  10.153722   9.913998  10.086484
    45  H    2.173494  10.085950   8.988622   9.017490   8.459657
    46  O    3.876239   7.707684   6.574782   7.315216   5.614443
    47  H    4.505004   7.580781   6.643279   7.315712   5.317175
    48  H    4.452906   8.276967   7.074483   7.983375   6.195038
    49  Mn   2.013877   7.427317   6.126912   6.594572   5.796590
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.877165   0.000000
    28  H    2.822911   4.219926   0.000000
    29  H    4.948511   4.249628   2.561670   0.000000
    30  H    7.631401   5.546236   7.187821   6.983151   0.000000
    31  H    9.198493   6.911568   8.939180   8.668388   1.773819
    32  H    9.179139   6.789685   8.385389   7.725832   1.777143
    33  H    8.137579   5.140590   8.150136   7.717282   2.536014
    34  H    9.589210   6.442919   9.215034   8.388840   3.098360
    35  H    5.943038   2.524023   5.711291   5.115965   3.546029
    36  H    9.754751   6.559798   8.635961   7.151531   4.101338
    37  H    8.990925   5.854038   7.466050   5.445123   5.555823
    38  H    9.671641   8.173986   7.186216   5.295272   7.182981
    39  H    8.703260   7.872166   6.020967   4.346121   7.655351
    40  H   10.469525   9.453879   7.781583   6.001347   8.761136
    41  H    9.886445   8.813850   7.185787   5.027437   9.567348
    42  H   10.732812   9.074711   8.170134   5.852338   9.193378
    43  H    7.390370   5.527283   5.160691   3.062041   5.840645
    44  H    9.830768   8.062566   7.519911   5.014867   9.869052
    45  H    8.470594   6.187116   6.715026   4.318525   8.995573
    46  O    6.438555   2.904255   6.069148   4.815411   6.765702
    47  H    6.108574   2.860394   6.032389   5.041992   7.422458
    48  H    7.187954   3.465155   6.940881   5.685667   6.735101
    49  Mn   6.266143   3.234201   5.047451   3.235290   6.067534
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769831   0.000000
    33  H    2.496217   3.099477   0.000000
    34  H    2.500227   2.556084   1.756214   0.000000
    35  H    4.705868   4.490756   2.855744   3.949297   0.000000
    36  H    4.338910   3.085957   3.829890   2.723123   4.219260
    37  H    6.400620   5.076125   5.400443   4.905560   4.250427
    38  H    8.383878   6.716584   8.501076   8.121958   7.230139
    39  H    9.094279   7.576483   9.114754   9.056470   7.453837
    40  H   10.012380   8.361487  10.205049   9.875571   8.798822
    41  H   10.950220   9.393796  10.572735  10.421338   8.636519
    42  H   10.370372   8.719373  10.049475   9.625545   8.440371
    43  H    7.279501   5.882433   6.741303   6.779583   4.865280
    44  H   11.162479   9.737629  10.192296  10.064537   8.035591
    45  H   10.263404   9.119807   8.805819   8.925019   6.423022
    46  O    7.855956   7.396200   5.751953   6.461897   3.296442
    47  H    8.542748   8.194089   6.385695   7.246867   3.894030
    48  H    7.628530   7.248684   5.395755   6.002928   3.327032
    49  Mn   7.389439   6.544813   5.784815   6.271421   3.194539
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562416   0.000000
    38  H    5.852104   4.600494   0.000000
    39  H    7.044804   5.604616   1.782879   0.000000
    40  H    7.612103   6.241053   1.766944   1.768278   0.000000
    41  H    8.098609   6.058128   3.093660   2.537411   2.487455
    42  H    7.094367   5.150373   2.534697   3.093201   2.489046
    43  H    4.851661   3.154959   2.707255   2.801960   4.057203
    44  H    7.745516   5.257648   4.769120   4.706321   4.984378
    45  H    7.021437   4.512888   6.003251   5.961913   6.766161
    46  O    5.884005   4.538309   7.898438   7.961832   9.235380
    47  H    6.833420   5.496037   8.647026   8.560325   9.900819
    48  H    5.576235   4.488061   8.301820   8.546472   9.730589
    49  Mn   5.063550   3.274670   5.903984   5.926616   7.210506
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759943   0.000000
    43  H    3.869358   3.796731   0.000000
    44  H    2.820936   2.920666   4.226268   0.000000
    45  H    4.913835   4.958317   4.251673   2.554884   0.000000
    46  O    8.182018   8.114735   5.304269   6.610387   4.295861
    47  H    8.717357   8.795091   6.007366   7.087332   4.681353
    48  H    8.776886   8.535510   5.806494   7.132532   4.831027
    49  Mn   6.270337   6.242884   3.283888   5.090164   3.261837
                   46         47         48         49
    46  O    0.000000
    47  H    0.977877   0.000000
    48  H    0.977997   1.612433   0.000000
    49  Mn   2.038278   2.745758   2.681091   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.342071   -2.823644   -2.094045
      2          6           0        3.894158   -3.275544   -0.676687
      3          6           0        2.548466   -2.730222   -0.289059
      4          6           0        2.176378   -1.728346    0.590523
      5          7           0        1.344771   -3.159783   -0.869933
      6          6           0        0.306364   -2.439136   -0.357952
      7          7           0        0.778866   -1.551136    0.542517
      8          6           0        2.885565    4.019114   -2.105072
      9          6           0        2.738754    4.079723   -0.559865
     10          6           0        1.615781    3.225744   -0.039656
     11          6           0        1.599754    1.933787    0.456905
     12          7           0        0.271555    3.630121   -0.023151
     13          6           0       -0.507108    2.616793    0.455362
     14          7           0        0.275463    1.558544    0.759783
     15          6           0       -4.266982   -0.005105   -3.127210
     16          6           0       -4.918704   -0.354906   -1.773591
     17          6           0       -3.935200   -0.424074   -0.635298
     18          6           0       -2.577002   -0.159974   -0.548234
     19          7           0       -4.307230   -0.815220    0.661780
     20          6           0       -3.216132   -0.783703    1.479098
     21          7           0       -2.133920   -0.384139    0.773992
     22          1           0        5.334691   -3.229944   -2.314695
     23          1           0        4.398821   -1.731168   -2.162907
     24          1           0        3.658278   -3.182018   -2.874128
     25          1           0        4.628921   -2.938984    0.062837
     26          1           0        3.883095   -4.372925   -0.625578
     27          1           0        2.811831   -1.145370    1.236597
     28          1           0        1.260114   -3.901799   -1.556619
     29          1           0       -0.726468   -2.573033   -0.634649
     30          1           0        3.079806    2.995028   -2.443897
     31          1           0        3.725139    4.647142   -2.421605
     32          1           0        1.985553    4.384854   -2.614859
     33          1           0        3.672683    3.744603   -0.094854
     34          1           0        2.592561    5.121368   -0.243645
     35          1           0        2.432888    1.262587    0.581738
     36          1           0       -0.066995    4.540884   -0.315765
     37          1           0       -1.578041    2.669129    0.566985
     38          1           0       -3.783247    0.979242   -3.099878
     39          1           0       -3.522242   -0.754853   -3.421517
     40          1           0       -5.031696    0.026337   -3.909471
     41          1           0       -5.439071   -1.320003   -1.857924
     42          1           0       -5.690654    0.392096   -1.537269
     43          1           0       -1.906519    0.166612   -1.325969
     44          1           0       -5.245227   -1.079329    0.946034
     45          1           0       -3.238389   -1.041504    2.526732
     46          8           0        0.905136   -0.103463    3.163677
     47          1           0        1.302604   -0.853703    3.648861
     48          1           0        1.120155    0.747473    3.595131
     49         25           0       -0.264928   -0.183070    1.496587
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2069654      0.1602031      0.1237384
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2126.8035245850 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   52082.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999899   -0.001348   -0.003972   -0.013599 Ang=  -1.63 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0263 S= 0.6297
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35828849     A.U. after   46 cycles
            NFock= 46  Conv=0.68D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0039 S= 0.6198
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0039,   after     0.7560
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   52082.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000100515   -0.000039561    0.000084374
      3        6          -0.000135291    0.000093010    0.000241286
      4        6           0.000121876   -0.000363397   -0.000394112
      5        7           0.000073024   -0.000263027    0.000023336
      6        6          -0.000344410   -0.000353357   -0.000458072
      7        7           0.000645059    0.000891684    0.000885957
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000423    0.000122475   -0.000007997
     10        6           0.000110480    0.000269446   -0.000721391
     11        6          -0.000003612   -0.000301425    0.000316456
     12        7          -0.000039713    0.000175610    0.000472263
     13        6          -0.000132128   -0.000206366    0.000120737
     14        7          -0.000295899    0.000333411    0.000043236
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000132390    0.000007708    0.000035808
     17        6           0.000432774   -0.000481980   -0.000272444
     18        6          -0.000162852    0.000138693   -0.000064149
     19        7          -0.000012922    0.000188840    0.000117188
     20        6           0.000006963    0.000231767   -0.000085643
     21        7          -0.000470113   -0.000296493    0.000102773
     22        1           0.000027846    0.000040771    0.000001127
     23        1          -0.000015171    0.000052296   -0.000007429
     24        1           0.000006096    0.000017869   -0.000045777
     25        1           0.000000037   -0.000012928   -0.000003417
     26        1           0.000036519    0.000001328    0.000032945
     27        1           0.000114910    0.000153094    0.000022286
     28        1          -0.000122423   -0.000007809    0.000067701
     29        1          -0.000047767    0.000105003    0.000056540
     30        1          -0.000018410   -0.000100346    0.000059567
     31        1           0.000045546   -0.000071073   -0.000016843
     32        1           0.000016896   -0.000022135   -0.000050125
     33        1           0.000055995   -0.000008736    0.000003379
     34        1           0.000014700    0.000035608    0.000022478
     35        1           0.000233551   -0.000108399   -0.000137573
     36        1          -0.000016644   -0.000013415    0.000058071
     37        1          -0.000049641   -0.000001731    0.000067589
     38        1          -0.000001016    0.000029948   -0.000010817
     39        1           0.000003330   -0.000019548   -0.000006961
     40        1          -0.000015394    0.000000302   -0.000030362
     41        1           0.000012257   -0.000001200    0.000045006
     42        1          -0.000000738   -0.000030553    0.000011353
     43        1           0.000027959    0.000137361   -0.000065284
     44        1           0.000017905    0.000036452   -0.000003758
     45        1           0.000043738    0.000034157    0.000011765
     46        8          -0.001347106    0.001514703   -0.000929189
     47        1           0.000533639   -0.000794344    0.000605043
     48        1          -0.000145951    0.000088233   -0.000505120
     49       25           0.001024901   -0.001266029    0.000246546
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001514703 RMS     0.000316896

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001624461 RMS     0.000186422
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9
 DE= -2.55D-04 DEPred=-2.11D-04 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 2.68D-01 DXNew= 2.4000D+00 8.0399D-01
 Trust test= 1.21D+00 RLast= 2.68D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00240   0.00459
     Eigenvalues ---    0.00725   0.00753   0.00877   0.01329   0.01428
     Eigenvalues ---    0.01468   0.01542   0.01815   0.01864   0.01879
     Eigenvalues ---    0.01889   0.01904   0.01921   0.01965   0.01993
     Eigenvalues ---    0.02038   0.02102   0.02115   0.02235   0.02271
     Eigenvalues ---    0.02279   0.02328   0.02400   0.02899   0.03126
     Eigenvalues ---    0.03371   0.03825   0.03999   0.04095   0.04465
     Eigenvalues ---    0.05228   0.05301   0.05314   0.05337   0.05352
     Eigenvalues ---    0.05421   0.05557   0.05562   0.05568   0.05586
     Eigenvalues ---    0.08699   0.09452   0.09494   0.09525   0.12275
     Eigenvalues ---    0.12826   0.12901   0.12975   0.13159   0.14474
     Eigenvalues ---    0.15800   0.15899   0.15986   0.15993   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16007   0.16009   0.16057
     Eigenvalues ---    0.16215   0.17722   0.18587   0.20832   0.22130
     Eigenvalues ---    0.22745   0.22779   0.22882   0.23148   0.23368
     Eigenvalues ---    0.23570   0.23672   0.24133   0.24751   0.24927
     Eigenvalues ---    0.25575   0.27316   0.27318   0.28190   0.31741
     Eigenvalues ---    0.31885   0.32011   0.33737   0.33747   0.33872
     Eigenvalues ---    0.33876   0.33965   0.33975   0.33978   0.33994
     Eigenvalues ---    0.34075   0.34144   0.34192   0.34197   0.34258
     Eigenvalues ---    0.34278   0.34333   0.36158   0.36224   0.36340
     Eigenvalues ---    0.36346   0.36366   0.36437   0.38815   0.39199
     Eigenvalues ---    0.39961   0.42763   0.42895   0.43174   0.45058
     Eigenvalues ---    0.45115   0.45147   0.45155   0.45266   0.45400
     Eigenvalues ---    0.50260   0.50541   0.50836   0.51578   0.53284
     Eigenvalues ---    0.53418   0.53611   0.557371000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-2.46710900D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.89933    0.53512   -0.59721   -0.05279    0.21554
 Iteration  1 RMS(Cart)=  0.01142998 RMS(Int)=  0.00006105
 Iteration  2 RMS(Cart)=  0.00006834 RMS(Int)=  0.00004237
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004237
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00016   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00015   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00001   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00016   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00002   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00005   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00007   0.00000   0.00000   0.00000   5.93903
    R1        2.93592   0.00000   0.00008   0.00008   0.00016   2.93608
    R2        2.06928  -0.00004   0.00003  -0.00009  -0.00006   2.06922
    R3        2.07136   0.00005  -0.00002   0.00008   0.00005   2.07141
    R4        2.07400  -0.00004   0.00002  -0.00010  -0.00007   2.07393
    R5        2.83995   0.00005  -0.00013   0.00027   0.00014   2.84009
    R6        2.07013   0.00000  -0.00004   0.00002  -0.00003   2.07010
    R7        2.07610   0.00000   0.00005  -0.00006  -0.00001   2.07609
    R8        2.61566   0.00023   0.00019   0.00006   0.00024   2.61590
    R9        2.65291  -0.00007  -0.00009   0.00015   0.00006   2.65297
   R10        2.66361   0.00001  -0.00033   0.00005  -0.00028   2.66332
   R11        2.03624   0.00000   0.00005  -0.00005   0.00001   2.03624
   R12        2.57707   0.00017   0.00027   0.00006   0.00033   2.57740
   R13        1.91720   0.00004  -0.00006   0.00010   0.00004   1.91724
   R14        2.55123   0.00003   0.00000   0.00007   0.00007   2.55130
   R15        2.03638  -0.00004  -0.00010   0.00006  -0.00004   2.03634
   R16        3.71818  -0.00005   0.00297  -0.00220   0.00077   3.71895
   R17        2.93540  -0.00002  -0.00003   0.00001  -0.00001   2.93539
   R18        2.07120   0.00011   0.00002   0.00017   0.00018   2.07137
   R19        2.06966  -0.00008   0.00001  -0.00011  -0.00008   2.06958
   R20        2.07326  -0.00002   0.00001  -0.00006  -0.00006   2.07319
   R21        2.84149  -0.00001  -0.00016  -0.00010  -0.00028   2.84121
   R22        2.07075  -0.00005  -0.00003  -0.00005  -0.00008   2.07067
   R23        2.07560   0.00003   0.00002   0.00004   0.00005   2.07565
   R24        2.61574   0.00025   0.00022   0.00005   0.00026   2.61600
   R25        2.65285  -0.00014   0.00012  -0.00026  -0.00014   2.65272
   R26        2.66330  -0.00029  -0.00030  -0.00032  -0.00063   2.66267
   R27        2.03548  -0.00009   0.00010  -0.00016  -0.00006   2.03542
   R28        2.57871   0.00009   0.00002   0.00002   0.00003   2.57874
   R29        1.91761   0.00000   0.00000  -0.00002  -0.00002   1.91759
   R30        2.55287  -0.00001   0.00009  -0.00020  -0.00012   2.55274
   R31        2.03714  -0.00005  -0.00003  -0.00009  -0.00013   2.03701
   R32        3.71663   0.00034   0.00083   0.00033   0.00115   3.71777
   R33        2.91495   0.00004   0.00004   0.00022   0.00026   2.91521
   R34        2.07327   0.00003   0.00000   0.00003   0.00002   2.07328
   R35        2.07300   0.00001   0.00001   0.00000   0.00001   2.07301
   R36        2.06811  -0.00003   0.00000  -0.00004  -0.00003   2.06808
   R37        2.84576  -0.00001  -0.00010   0.00004  -0.00007   2.84570
   R38        2.07810   0.00001   0.00000   0.00002   0.00002   2.07812
   R39        2.07850  -0.00002   0.00003  -0.00008  -0.00005   2.07845
   R40        2.61987   0.00019  -0.00021   0.00022  -0.00001   2.61985
   R41        2.65492  -0.00018   0.00013  -0.00021  -0.00007   2.65486
   R42        2.66904  -0.00017  -0.00027  -0.00030  -0.00059   2.66845
   R43        2.03624  -0.00003   0.00002  -0.00004  -0.00003   2.03622
   R44        2.57689   0.00011   0.00027   0.00007   0.00036   2.57725
   R45        1.91823   0.00001  -0.00003   0.00002  -0.00001   1.91822
   R46        2.55498   0.00010  -0.00006   0.00020   0.00014   2.55513
   R47        2.03924  -0.00002  -0.00004  -0.00001  -0.00004   2.03919
   R48        3.80568  -0.00031   0.00094  -0.00308  -0.00216   3.80352
   R49        1.84792   0.00008   0.00008  -0.00023  -0.00015   1.84777
   R50        1.84815   0.00033   0.00194  -0.00093   0.00100   1.84915
   R51        3.85179   0.00126   0.00581   0.00297   0.00878   3.86057
    A1        1.91479   0.00004   0.00020   0.00003   0.00022   1.91501
    A2        1.94136  -0.00001  -0.00018  -0.00007  -0.00025   1.94111
    A3        1.95393  -0.00004  -0.00007  -0.00021  -0.00028   1.95365
    A4        1.88622  -0.00002   0.00002  -0.00007  -0.00005   1.88618
    A5        1.87590   0.00002   0.00001   0.00032   0.00033   1.87624
    A6        1.88920   0.00002   0.00002   0.00002   0.00004   1.88924
    A7        1.96917   0.00025  -0.00030   0.00111   0.00081   1.96998
    A8        1.91042  -0.00009   0.00007  -0.00053  -0.00046   1.90995
    A9        1.91334  -0.00005  -0.00001  -0.00009  -0.00010   1.91324
   A10        1.89124  -0.00006   0.00000  -0.00002  -0.00002   1.89123
   A11        1.91924  -0.00010   0.00018  -0.00040  -0.00022   1.91902
   A12        1.85692   0.00004   0.00008  -0.00015  -0.00007   1.85685
   A13        2.30133   0.00014   0.00029  -0.00007   0.00022   2.30154
   A14        2.15317  -0.00007  -0.00033   0.00039   0.00006   2.15323
   A15        1.82753  -0.00006   0.00001  -0.00013  -0.00012   1.82741
   A16        1.91334   0.00018   0.00039   0.00006   0.00045   1.91379
   A17        2.23203   0.00008   0.00030   0.00052   0.00082   2.23285
   A18        2.13780  -0.00026  -0.00068  -0.00057  -0.00126   2.13654
   A19        1.91330  -0.00010  -0.00047   0.00013  -0.00033   1.91297
   A20        2.18388  -0.00006  -0.00001  -0.00035  -0.00036   2.18352
   A21        2.18592   0.00016   0.00048   0.00021   0.00069   2.18661
   A22        1.90868   0.00023   0.00057  -0.00012   0.00045   1.90913
   A23        2.17457  -0.00008  -0.00012   0.00014   0.00002   2.17459
   A24        2.19992  -0.00015  -0.00046  -0.00001  -0.00046   2.19946
   A25        1.86192  -0.00025  -0.00051   0.00006  -0.00046   1.86146
   A26        2.21040  -0.00039  -0.00012  -0.00088  -0.00103   2.20938
   A27        2.20817   0.00065   0.00067   0.00121   0.00189   2.21006
   A28        1.93984   0.00005  -0.00014   0.00034   0.00020   1.94004
   A29        1.91514   0.00002   0.00016   0.00005   0.00020   1.91534
   A30        1.95162  -0.00008   0.00009  -0.00059  -0.00050   1.95112
   A31        1.88661  -0.00003  -0.00004  -0.00006  -0.00010   1.88651
   A32        1.88938   0.00000   0.00007  -0.00012  -0.00004   1.88933
   A33        1.87906   0.00004  -0.00014   0.00040   0.00025   1.87931
   A34        1.97423  -0.00011  -0.00038  -0.00101  -0.00144   1.97278
   A35        1.90673   0.00006   0.00011   0.00042   0.00054   1.90727
   A36        1.91344   0.00000   0.00009   0.00000   0.00011   1.91354
   A37        1.89232   0.00001  -0.00017   0.00051   0.00035   1.89267
   A38        1.91729   0.00005   0.00044  -0.00014   0.00031   1.91760
   A39        1.85594   0.00000  -0.00007   0.00032   0.00025   1.85619
   A40        2.29542   0.00016  -0.00026   0.00059   0.00032   2.29574
   A41        2.15987  -0.00025  -0.00017  -0.00071  -0.00089   2.15899
   A42        1.82715   0.00009   0.00044  -0.00013   0.00031   1.82746
   A43        1.91398  -0.00004  -0.00013  -0.00007  -0.00021   1.91376
   A44        2.23222   0.00030   0.00020   0.00134   0.00153   2.23374
   A45        2.13646  -0.00026  -0.00011  -0.00111  -0.00123   2.13523
   A46        1.91411  -0.00017  -0.00071   0.00028  -0.00043   1.91368
   A47        2.18292   0.00006   0.00031  -0.00023   0.00008   2.18300
   A48        2.18613   0.00011   0.00038  -0.00006   0.00033   2.18645
   A49        1.90729   0.00012   0.00057  -0.00036   0.00020   1.90749
   A50        2.17382  -0.00009  -0.00009   0.00006  -0.00003   2.17378
   A51        2.20208  -0.00004  -0.00048   0.00030  -0.00017   2.20191
   A52        1.86223   0.00000  -0.00017   0.00032   0.00016   1.86239
   A53        2.18274  -0.00015   0.00012  -0.00077  -0.00065   2.18209
   A54        2.23818   0.00015   0.00005   0.00046   0.00050   2.23868
   A55        1.94753  -0.00001  -0.00003  -0.00001  -0.00003   1.94750
   A56        1.94688  -0.00002   0.00000  -0.00009  -0.00010   1.94678
   A57        1.91616  -0.00001  -0.00002   0.00001  -0.00002   1.91614
   A58        1.89711   0.00002   0.00006   0.00006   0.00013   1.89724
   A59        1.87561   0.00001   0.00002  -0.00002   0.00000   1.87562
   A60        1.87785   0.00001  -0.00003   0.00006   0.00002   1.87787
   A61        1.97991  -0.00008  -0.00060  -0.00006  -0.00068   1.97922
   A62        1.90885   0.00001   0.00011   0.00032   0.00044   1.90929
   A63        1.90823   0.00000   0.00015  -0.00050  -0.00034   1.90788
   A64        1.90361   0.00006   0.00011   0.00059   0.00071   1.90432
   A65        1.90409   0.00003   0.00021  -0.00028  -0.00007   1.90402
   A66        1.85501  -0.00001   0.00006  -0.00007  -0.00001   1.85500
   A67        2.31657  -0.00035  -0.00054  -0.00092  -0.00149   2.31508
   A68        2.13851   0.00034   0.00051   0.00095   0.00149   2.14000
   A69        1.82811   0.00001   0.00003  -0.00004  -0.00001   1.82809
   A70        1.91335   0.00005   0.00025   0.00001   0.00026   1.91361
   A71        2.24209   0.00000  -0.00003   0.00008   0.00006   2.24215
   A72        2.12774  -0.00005  -0.00024  -0.00009  -0.00032   2.12742
   A73        1.91245  -0.00004  -0.00031   0.00011  -0.00021   1.91224
   A74        2.18422   0.00001   0.00009  -0.00007   0.00003   2.18425
   A75        2.18652   0.00002   0.00022  -0.00004   0.00018   2.18670
   A76        1.91209   0.00004   0.00019  -0.00017   0.00001   1.91211
   A77        2.16501  -0.00006  -0.00015  -0.00003  -0.00018   2.16483
   A78        2.20608   0.00002  -0.00004   0.00020   0.00016   2.20625
   A79        1.85878  -0.00006  -0.00016   0.00009  -0.00007   1.85871
   A80        2.22837  -0.00002  -0.00043   0.00031  -0.00017   2.22820
   A81        2.19596   0.00008   0.00058  -0.00035   0.00028   2.19624
   A82        1.93830   0.00045   0.00108   0.00133   0.00206   1.94036
   A83        2.22581  -0.00162  -0.00106  -0.00640  -0.00781   2.21799
   A84        2.11883   0.00118   0.00020   0.00504   0.00489   2.12372
   A85        1.86324  -0.00008   0.00037   0.00175   0.00224   1.86548
   A86        1.82237  -0.00011   0.00059   0.00016   0.00073   1.82310
   A87        1.69030   0.00002   0.00093  -0.00809  -0.00723   1.68307
   A88        1.78134   0.00009  -0.00121  -0.00280  -0.00407   1.77727
   A89        1.68514  -0.00020   0.00234  -0.00158   0.00084   1.68598
   A90        2.55010   0.00020  -0.00240   0.00993   0.00755   2.55765
    D1        3.11968   0.00000  -0.00026   0.00123   0.00097   3.12065
    D2        1.01235  -0.00002  -0.00011   0.00089   0.00078   1.01314
    D3       -1.01826   0.00001  -0.00024   0.00143   0.00119  -1.01707
    D4        1.03369   0.00001  -0.00031   0.00135   0.00104   1.03473
    D5       -1.07363  -0.00002  -0.00016   0.00101   0.00085  -1.07278
    D6       -3.10425   0.00001  -0.00029   0.00155   0.00125  -3.10299
    D7       -1.08243   0.00002  -0.00016   0.00152   0.00136  -1.08107
    D8        3.09343   0.00000  -0.00002   0.00118   0.00117   3.09460
    D9        1.06282   0.00003  -0.00015   0.00172   0.00157   1.06439
   D10       -1.84797   0.00001   0.00127   0.00804   0.00932  -1.83865
   D11        1.23364   0.00009   0.00046   0.01298   0.01345   1.24709
   D12        0.27026   0.00001   0.00117   0.00808   0.00925   0.27951
   D13       -2.93131   0.00009   0.00035   0.01302   0.01337  -2.91794
   D14        2.29326  -0.00002   0.00136   0.00767   0.00904   2.30229
   D15       -0.90832   0.00006   0.00055   0.01261   0.01316  -0.89516
   D16        3.08732  -0.00001  -0.00214   0.00204  -0.00011   3.08721
   D17       -0.05770   0.00006  -0.00061   0.00415   0.00354  -0.05416
   D18       -0.00249  -0.00008  -0.00143  -0.00224  -0.00367  -0.00616
   D19        3.13568   0.00000   0.00010  -0.00013  -0.00002   3.13565
   D20       -3.09230  -0.00005   0.00115  -0.00336  -0.00220  -3.09450
   D21        0.06247  -0.00006   0.00116  -0.00289  -0.00173   0.06073
   D22        0.00311   0.00001   0.00054   0.00044   0.00098   0.00410
   D23       -3.12531   0.00000   0.00054   0.00091   0.00145  -3.12386
   D24        0.00100   0.00012   0.00181   0.00324   0.00506   0.00606
   D25       -3.06559  -0.00008   0.00127  -0.00213  -0.00086  -3.06645
   D26       -3.13738   0.00005   0.00038   0.00127   0.00165  -3.13574
   D27        0.07921  -0.00016  -0.00017  -0.00410  -0.00427   0.07494
   D28       -0.00262   0.00006   0.00058   0.00159   0.00218  -0.00044
   D29       -3.13844  -0.00004   0.00021  -0.00096  -0.00076  -3.13920
   D30        3.12578   0.00007   0.00058   0.00112   0.00170   3.12748
   D31       -0.01004  -0.00003   0.00020  -0.00144  -0.00124  -0.01128
   D32        0.00099  -0.00011  -0.00144  -0.00292  -0.00436  -0.00337
   D33        3.06771   0.00004  -0.00092   0.00232   0.00139   3.06910
   D34        3.13671  -0.00001  -0.00106  -0.00032  -0.00137   3.13534
   D35       -0.07976   0.00013  -0.00053   0.00493   0.00439  -0.07537
   D36        1.14060   0.00005   0.00555  -0.00198   0.00358   1.14418
   D37        3.01895   0.00008   0.00457  -0.00438   0.00019   3.01914
   D38       -0.58700   0.00026   0.00266   0.00201   0.00466  -0.58234
   D39       -1.91156  -0.00014   0.00495  -0.00831  -0.00335  -1.91492
   D40       -0.03321  -0.00011   0.00396  -0.01071  -0.00674  -0.03996
   D41        2.64402   0.00007   0.00205  -0.00431  -0.00227   2.64175
   D42       -1.04172   0.00001   0.00047   0.00007   0.00053  -1.04119
   D43        1.06773  -0.00001   0.00008   0.00034   0.00040   1.06813
   D44        3.09512   0.00002   0.00011   0.00096   0.00106   3.09619
   D45       -3.12745   0.00001   0.00050  -0.00011   0.00040  -3.12706
   D46       -1.01800  -0.00002   0.00011   0.00017   0.00027  -1.01773
   D47        1.00939   0.00002   0.00014   0.00079   0.00093   1.01032
   D48        1.07195   0.00000   0.00052  -0.00026   0.00027   1.07221
   D49       -3.10179  -0.00003   0.00012   0.00001   0.00014  -3.10165
   D50       -1.07440   0.00001   0.00016   0.00063   0.00081  -1.07359
   D51        1.65995  -0.00005   0.00019  -0.00842  -0.00823   1.65172
   D52       -1.43348   0.00008  -0.00008  -0.00051  -0.00059  -1.43407
   D53       -0.45765  -0.00005   0.00042  -0.00865  -0.00823  -0.46588
   D54        2.73211   0.00008   0.00015  -0.00074  -0.00058   2.73152
   D55       -2.47903  -0.00009   0.00036  -0.00923  -0.00889  -2.48791
   D56        0.71073   0.00005   0.00009  -0.00133  -0.00124   0.70949
   D57       -3.09356  -0.00014  -0.00087   0.00130   0.00045  -3.09311
   D58        0.01311   0.00009  -0.00356   0.00688   0.00333   0.01644
   D59        0.00664  -0.00026  -0.00065  -0.00551  -0.00615   0.00049
   D60        3.11331  -0.00003  -0.00335   0.00007  -0.00327   3.11004
   D61        3.09813   0.00013   0.00108  -0.00155  -0.00048   3.09765
   D62       -0.05163   0.00001  -0.00029  -0.00219  -0.00249  -0.05412
   D63       -0.00619   0.00023   0.00089   0.00455   0.00543  -0.00076
   D64        3.12724   0.00011  -0.00048   0.00390   0.00341   3.13065
   D65       -0.00477   0.00021   0.00019   0.00454   0.00472  -0.00005
   D66       -3.13868   0.00023  -0.00003   0.00356   0.00350  -3.13519
   D67       -3.11372  -0.00003   0.00269  -0.00073   0.00197  -3.11175
   D68        0.03555  -0.00001   0.00247  -0.00171   0.00075   0.03630
   D69        0.00345  -0.00011  -0.00081  -0.00188  -0.00269   0.00076
   D70       -3.13850  -0.00009  -0.00167  -0.00049  -0.00215  -3.14066
   D71       -3.12996   0.00001   0.00057  -0.00123  -0.00067  -3.13062
   D72        0.01128   0.00002  -0.00029   0.00015  -0.00013   0.01114
   D73        0.00076  -0.00006   0.00038  -0.00159  -0.00120  -0.00043
   D74        3.13435  -0.00008   0.00062  -0.00056   0.00007   3.13442
   D75       -3.14046  -0.00007   0.00126  -0.00300  -0.00174   3.14098
   D76       -0.00687  -0.00009   0.00149  -0.00198  -0.00047  -0.00735
   D77       -0.73168  -0.00030  -0.00381  -0.00617  -0.01001  -0.74169
   D78       -2.63897  -0.00019  -0.00417  -0.00583  -0.00995  -2.64892
   D79        0.99970  -0.00036  -0.00208  -0.01495  -0.01701   0.98269
   D80        2.41928  -0.00028  -0.00408  -0.00737  -0.01150   2.40778
   D81        0.51199  -0.00017  -0.00445  -0.00703  -0.01144   0.50055
   D82       -2.13252  -0.00033  -0.00236  -0.01616  -0.01850  -2.15102
   D83       -1.06691   0.00001   0.00021   0.00049   0.00069  -1.06622
   D84        3.08703  -0.00002   0.00039  -0.00046  -0.00007   3.08696
   D85        1.06250   0.00000   0.00017  -0.00028  -0.00011   1.06238
   D86        1.05879   0.00002   0.00026   0.00050   0.00077   1.05956
   D87       -1.07046  -0.00001   0.00045  -0.00046   0.00000  -1.07045
   D88       -3.09499   0.00000   0.00023  -0.00027  -0.00004  -3.09503
   D89        3.13872   0.00002   0.00021   0.00052   0.00072   3.13944
   D90        1.00948  -0.00001   0.00039  -0.00044  -0.00005   1.00943
   D91       -1.01506   0.00000   0.00017  -0.00025  -0.00009  -1.01515
   D92        0.07737   0.00000  -0.00013  -0.00211  -0.00225   0.07512
   D93       -3.06511  -0.00009  -0.00062  -0.00843  -0.00907  -3.07417
   D94        2.20953   0.00000  -0.00032  -0.00131  -0.00163   2.20790
   D95       -0.93295  -0.00008  -0.00081  -0.00763  -0.00845  -0.94140
   D96       -2.05434   0.00003  -0.00007  -0.00122  -0.00129  -2.05563
   D97        1.08637  -0.00005  -0.00056  -0.00755  -0.00811   1.07826
   D98        3.13943   0.00006   0.00045   0.00058   0.00104   3.14047
   D99       -0.00288   0.00002   0.00100  -0.00171  -0.00071  -0.00359
   D100      -0.00139   0.00014   0.00089   0.00609   0.00697   0.00558
   D101       3.13948   0.00010   0.00143   0.00380   0.00523  -3.13847
   D102      -3.14112  -0.00002  -0.00025   0.00032   0.00009  -3.14102
   D103      -0.00093  -0.00001   0.00039   0.00103   0.00143   0.00050
   D104      -0.00020  -0.00008  -0.00061  -0.00449  -0.00509  -0.00529
   D105       3.13999  -0.00007   0.00002  -0.00377  -0.00375   3.13624
   D106       0.00248  -0.00014  -0.00085  -0.00555  -0.00640  -0.00392
   D107       3.13097  -0.00007  -0.00124  -0.00125  -0.00250   3.12847
   D108      -3.13845  -0.00011  -0.00135  -0.00344  -0.00479   3.13995
   D109      -0.00996  -0.00003  -0.00174   0.00086  -0.00089  -0.01085
   D110       0.00178   0.00000   0.00010   0.00117   0.00126   0.00305
   D111      -3.14135   0.00001   0.00063   0.00079   0.00141  -3.13994
   D112      -3.13840  -0.00002  -0.00054   0.00045  -0.00008  -3.13848
   D113       0.00165   0.00000  -0.00001   0.00007   0.00006   0.00172
   D114      -0.00258   0.00009   0.00045   0.00263   0.00308   0.00050
   D115      -3.13138   0.00001   0.00087  -0.00158  -0.00073  -3.13211
   D116       3.14060   0.00007  -0.00009   0.00301   0.00293  -3.13965
   D117       0.01180   0.00000   0.00033  -0.00119  -0.00088   0.01093
   D118      -1.12676   0.00008   0.00126   0.00110   0.00233  -1.12443
   D119       0.81157  -0.00001   0.00146   0.00205   0.00355   0.81511
   D120       2.93789  -0.00002   0.00156   0.00505   0.00658   2.94447
   D121       1.99934   0.00017   0.00077   0.00619   0.00694   2.00628
   D122      -2.34552   0.00008   0.00098   0.00714   0.00816  -2.33737
   D123      -0.21920   0.00007   0.00108   0.01014   0.01119  -0.20801
   D124      -0.74066  -0.00013  -0.02899   0.01011  -0.01900  -0.75966
   D125      -2.62251  -0.00002  -0.03027   0.00987  -0.02028  -2.64278
   D126       1.50963  -0.00007  -0.02936   0.00766  -0.02169   1.48793
   D127       2.42700   0.00002  -0.00127   0.01166   0.01026   2.43726
   D128       0.54515   0.00013  -0.00254   0.01142   0.00899   0.55414
   D129      -1.60590   0.00009  -0.00164   0.00921   0.00757  -1.59833
         Item               Value     Threshold  Converged?
 Maximum Force            0.001624     0.000450     NO 
 RMS     Force            0.000189     0.000300     YES
 Maximum Displacement     0.051385     0.001800     NO 
 RMS     Displacement     0.011438     0.001200     NO 
 Predicted change in Energy=-4.162578D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.964626   -3.324127    0.332889
      3          6           0       -2.615964   -2.746866    0.006357
      4          6           0       -2.230980   -1.715905   -0.833364
      5          7           0       -1.424952   -3.175480    0.613552
      6          6           0       -0.382025   -2.425388    0.155419
      7          7           0       -0.839347   -1.517088   -0.732611
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.920361    4.066599    0.432770
     10          6           0       -1.768128    3.238718   -0.064723
     11          6           0       -1.717011    1.959989   -0.592548
     12          7           0       -0.428809    3.655626   -0.010448
     13          6           0        0.379872    2.664343   -0.485381
     14          7           0       -0.377675    1.607812   -0.852355
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.751863   -0.287931    1.805414
     17          6           0        3.810814   -0.341919    0.631028
     18          6           0        2.452024   -0.097688    0.504328
     19          7           0        4.235069   -0.682776   -0.664170
     20          6           0        3.171410   -0.648069   -1.517068
     21          7           0        2.057699   -0.293219   -0.837405
     22          1           0       -5.467023   -3.337162    1.915247
     23          1           0       -4.556892   -1.817710    1.825601
     24          1           0       -3.814071   -3.266401    2.538892
     25          1           0       -4.677359   -2.987621   -0.427894
     26          1           0       -3.930389   -4.419954    0.262470
     27          1           0       -2.853468   -1.123716   -1.483672
     28          1           0       -1.351215   -3.935775    1.281268
     29          1           0        0.643375   -2.551540    0.461727
     30          1           0       -3.329107    2.918269    2.265159
     31          1           0       -3.989496    4.564545    2.268656
     32          1           0       -2.256785    4.311252    2.525979
     33          1           0       -3.830375    3.739081   -0.082280
     34          1           0       -2.770518    5.119093    0.156629
     35          1           0       -2.535600    1.282714   -0.769599
     36          1           0       -0.112791    4.560557    0.322634
     37          1           0        1.453820    2.730183   -0.550611
     38          1           0        3.547169    0.993650    3.122605
     39          1           0        3.303538   -0.752146    3.390604
     40          1           0        4.781136    0.039815    3.953024
     41          1           0        5.284978   -1.246552    1.883917
     42          1           0        5.519183    0.477122    1.616684
     43          1           0        1.749718    0.195478    1.267131
     44          1           0        5.187604   -0.918482   -0.923990
     45          1           0        3.234515   -0.872458   -2.570686
     46          8           0       -0.920531   -0.008456   -3.314248
     47          1           0       -1.275991   -0.759143   -3.830201
     48          1           0       -1.136127    0.846158   -3.739302
     49         25           0        0.211139   -0.106907   -1.616257
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553706   0.000000
     3  C    2.547133   1.502912   0.000000
     4  C    3.616374   2.636675   1.384277   0.000000
     5  N    3.262648   2.559456   1.403890   2.207624   0.000000
     6  C    4.415599   3.697873   2.261870   2.213525   1.363899
     7  N    4.611529   3.764047   2.283592   1.409369   2.214802
     8  C    6.996060   7.506377   7.001476   6.388252   7.455315
     9  C    7.263849   7.464804   6.833578   5.959505   7.397069
    10  C    6.954169   6.932072   6.045749   5.035209   6.459083
    11  C    6.061359   5.816364   4.829211   3.719456   5.283277
    12  N    7.906410   7.831784   6.765784   5.725239   6.931499
    13  C    7.718092   7.443521   6.204678   5.111186   6.210360
    14  N    6.625515   6.212491   4.970970   3.805548   5.111316
    15  C    9.117422   9.122695   7.864706   7.629540   6.820263
    16  C    9.591978   9.346871   7.972944   7.600155   6.921814
    17  C    8.744745   8.333062   6.890389   6.366754   5.953370
    18  C    7.576849   7.184198   5.740263   5.132112   4.951330
    19  N    9.305832   8.672131   7.186566   6.550250   6.315218
    20  C    8.613021   7.842617   6.341882   5.549193   5.661615
    21  N    7.493743   6.842835   5.345600   4.518497   4.747795
    22  H    1.094987   2.182022   3.481501   4.544812   4.249575
    23  H    1.096142   2.201877   2.817833   3.534166   3.622382
    24  H    1.097475   2.211888   2.849406   4.035137   3.069706
    25  H    2.178649   1.095452   2.120350   2.786833   3.420241
    26  H    2.183420   1.098621   2.143019   3.376496   2.819431
    27  H    4.025319   3.062087   2.216124   1.077534   3.263240
    28  H    3.320766   2.846657   2.153717   3.189590   1.014560
    29  H    5.287799   4.674095   3.296788   3.261513   2.165717
    30  H    5.960579   6.565444   6.140400   5.681751   6.594497
    31  H    7.506409   8.122744   7.775688   7.222116   8.320111
    32  H    7.592704   8.125600   7.502968   6.900179   7.771774
    33  H    6.921880   7.076673   6.599254   5.734027   7.354005
    34  H    8.356920   8.529064   7.868912   6.927365   8.415418
    35  H    5.255207   4.947786   4.104397   3.014726   4.798139
    36  H    8.764176   8.775248   7.730740   6.724361   7.851921
    37  H    8.496071   8.172809   6.846271   5.781471   6.672290
    38  H    9.027176   9.102351   7.854087   7.508555   6.956938
    39  H    8.238931   8.294029   7.104403   7.028629   5.995264
    40  H    9.963198  10.045389   8.835093   8.669593   7.746336
    41  H    9.901599   9.606102   8.258394   8.005844   7.096320
    42  H   10.552699  10.297585   8.897633   8.418856   7.910043
    43  H    6.971515   6.775999   5.413513   4.889931   4.676436
    44  H   10.218768   9.546213   8.068718   7.461869   7.154297
    45  H    9.064372   8.140581   6.662031   5.796665   6.095401
    46  O    6.825282   5.793255   4.625992   3.284425   5.070709
    47  H    6.773208   5.580253   4.523908   3.287618   5.060416
    48  H    7.433760   6.478767   5.397193   4.025834   5.933323
    49  Mn   6.408513   5.620204   4.194612   3.027498   4.130978
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350092   0.000000
     8  C    7.179508   6.517858   0.000000
     9  C    6.976100   6.071762   1.553343   0.000000
    10  C    5.835395   4.891462   2.549683   1.503505   0.000000
    11  C    4.644693   3.588868   3.540155   2.633845   1.384327
    12  N    6.083455   5.238991   3.362312   2.563821   1.403758
    13  C    5.186181   4.362567   4.473204   3.701468   2.262911
    14  N    4.157202   3.161088   4.587087   3.763301   2.283326
    15  C    5.873134   6.421528   8.270311   8.501451   7.380544
    16  C    5.800690   6.262110   8.953625   8.927996   7.644930
    17  C    4.706053   4.986434   8.272696   8.048792   6.665555
    18  C    3.683986   3.791811   7.052240   6.797715   5.409723
    19  N    5.002597   5.143001   9.093564   8.657945   7.195542
    20  C    4.310797   4.178126   8.546928   7.946045   6.451004
    21  N    3.388819   3.146699   7.268857   6.738133   5.263893
    22  H    5.457612   5.633756   7.656852   7.968620   7.800276
    23  H    4.537433   4.522716   5.947383   6.264447   6.076017
    24  H    4.262299   4.755188   7.275595   7.681625   7.299402
    25  H    4.371071   4.121366   7.504833   7.320506   6.882064
    26  H    4.071934   4.355612   8.583595   8.548143   7.964777
    27  H    3.238672   2.185296   6.146317   5.533227   4.714044
    28  H    2.118522   3.188694   8.117647   8.198791   7.311557
    29  H    1.077583   2.166795   7.670986   7.516703   6.294409
    30  H    6.456854   5.904060   1.096123   2.200769   2.822710
    31  H    8.144863   7.477788   1.095175   2.182081   3.483813
    32  H    7.383535   6.826205   1.097085   2.209460   2.846200
    33  H    7.067411   6.082474   2.176574   1.095750   2.122153
    34  H    7.913538   6.968434   2.183147   1.098386   2.142334
    35  H    4.386749   3.273764   3.871151   3.056755   2.216261
    36  H    6.993131   6.211215   3.490583   2.852819   2.153473
    37  H    5.518036   4.830223   5.372435   4.678302   3.297824
    38  H    5.994379   6.356730   7.396032   7.648998   6.591796
    39  H    5.181654   5.894874   8.098354   8.408686   7.320388
    40  H    6.867114   7.481240   9.048298   9.376579   8.322748
    41  H    6.040884   6.665341   9.893949   9.882459   8.582608
    42  H    6.736773   7.065901   9.329770   9.247265   7.972355
    43  H    3.556567   3.692575   6.200362   6.123021   4.838428
    44  H    5.869979   6.059628  10.065299   9.614101   8.148795
    45  H    4.787755   4.515575   9.187956   8.443787   6.943202
    46  O    4.262645   2.991223   6.963525   5.886047   4.671400
    47  H    4.411430   3.218727   7.699057   6.645650   5.513974
    48  H    5.142036   3.835779   6.797907   5.564254   4.430158
    49  Mn   2.977588   1.967984   6.364810   5.605619   4.185447
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207599   0.000000
    13  C    2.214615   1.364613   0.000000
    14  N    1.409024   2.214716   1.350854   0.000000
    15  C    7.137226   6.573274   5.797718   6.169333   0.000000
    16  C    7.256011   6.759316   5.751345   6.080275   1.542665
    17  C    6.111690   5.862274   4.696311   4.852351   2.548092
    18  C    4.776821   4.759365   3.591957   3.571626   3.084613
    19  N    6.512802   6.403189   5.108592   5.153602   3.875301
    20  C    5.617238   5.809756   4.452992   4.257563   4.787565
    21  N    4.402878   4.739193   3.418508   3.089528   4.459900
    22  H    6.957833   8.831251   8.715920   7.616683  10.161156
    23  H    5.308802   7.097151   7.056988   6.030879   8.894191
    24  H    6.443503   8.116255   7.868235   6.860563   8.539376
    25  H    5.767982   7.896656   7.584431   6.307571   9.892893
    26  H    6.806892   8.806279   8.326158   7.085095   9.570762
    27  H    3.405125   5.558010   5.079416   3.740235   8.384805
    28  H    6.197180   7.755562   7.048353   6.019260   6.943683
    29  H    5.199694   6.316759   5.307720   4.479907   5.035895
    30  H    3.418135   3.759496   4.624551   4.488557   7.973689
    31  H    4.487137   4.324228   5.503351   5.615001   9.274400
    32  H    3.942716   3.194496   4.328112   4.717285   7.651636
    33  H    2.809244   3.403348   4.363912   4.129947   9.289387
    34  H    3.413368   2.766451   4.045112   4.367246   9.023045
    35  H    1.077096   3.262758   3.238774   2.183844   7.760491
    36  H    3.189676   1.014747   2.119253   3.188960   6.774590
    37  H    3.263300   2.166220   1.077939   2.169134   5.265299
    38  H    6.515195   5.719312   5.083360   5.619778   1.097134
    39  H    6.958957   6.702687   5.936622   6.092900   1.096988
    40  H    8.159363   7.478417   6.779286   7.222438   1.094380
    41  H    8.089662   7.763204   6.705874   6.906535   2.171592
    42  H    7.709870   6.937510   5.967841   6.492114   2.170683
    43  H    4.311626   4.283785   3.323112   3.318540   2.970234
    44  H    7.487934   7.300761   6.011930   6.112252   4.326291
    45  H    6.037664   6.362256   5.000644   4.706625   5.838886
    46  O    3.452073   4.958063   4.103340   2.994651   8.146098
    47  H    4.250949   5.899018   5.064579   3.908582   8.806042
    48  H    3.388230   4.722051   4.023935   3.080557   8.654724
    49  Mn   3.006294   4.140630   2.997863   1.967361   6.113001
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505879   0.000000
    18  C    2.649203   1.386366   0.000000
    19  N    2.553786   1.404889   2.210648   0.000000
    20  C    3.696812   2.262053   2.215057   1.363822   0.000000
    21  N    3.773995   2.287374   1.412081   2.218717   1.352114
    22  H   10.664685   9.833562   8.671573  10.384110   9.676494
    23  H    9.433639   8.580411   7.336834   9.207910   8.501067
    24  H    9.098598   8.386382   7.310550   9.040098   8.491373
    25  H   10.059136   8.953777   7.749119   9.208665   8.262141
    26  H    9.738367   8.757421   7.712047   9.027728   8.235862
    27  H    8.328126   7.035326   5.757874   7.149361   6.043716
    28  H    7.129450   6.323382   5.458862   6.750800   6.252506
    29  H    4.879456   3.865715   3.048675   4.202403   3.732264
    30  H    8.705927   8.017336   6.754109   8.874979   8.323504
    31  H   10.008621   9.359490   8.145088  10.187213   9.632322
    32  H    8.413848   7.877727   6.760081   8.789853   8.390851
    33  H    9.666179   8.692015   7.384676   9.216441   8.386339
    34  H    9.409603   8.565140   7.389901   9.133107   8.447954
    35  H    7.886998   6.699116   5.329614   7.050973   6.070963
    36  H    7.026475   6.286816   5.320765   6.882602   6.426528
    37  H    5.053411   4.048395   3.179019   4.404149   3.911105
    38  H    2.197437   2.839227   3.040680   4.198008   4.935889
    39  H    2.196809   2.835644   3.079608   4.160980   4.910554
    40  H    2.172672   3.481796   4.163794   4.705189   5.743371
    41  H    1.099695   2.135709   3.353921   2.812988   4.048710
    42  H    1.099867   2.135620   3.312885   2.862971   4.074125
    43  H    3.088091   2.222957   1.077519   3.267754   3.237984
    44  H    2.834980   2.155472   3.193305   1.015080   2.118939
    45  H    4.668433   3.296144   3.266232   2.161456   1.079094
    46  O    7.646247   6.169443   5.095450   5.835909   4.514747
    47  H    8.265423   6.778807   5.755324   6.356207   5.014209
    48  H    8.166913   6.706976   5.636849   6.375251   5.072072
    49  Mn   5.688477   4.250079   3.085211   4.174937   3.010963
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.571121   0.000000
    23  H    7.291672   1.773446   0.000000
    24  H    7.397086   1.768104   1.777434   0.000000
    25  H    7.265570   2.497210   2.541938   3.102387   0.000000
    26  H    7.355057   2.503069   3.099607   2.554665   1.756743
    27  H    5.022643   4.825211   3.786102   4.657776   2.813430
    28  H    5.420119   4.207154   3.880575   2.845231   3.857910
    29  H    2.964468   6.329841   5.425996   4.969353   5.412190
    30  H    6.996945   6.619935   4.912246   6.209691   6.629469
    31  H    8.355481   8.046426   6.422726   7.837571   8.048587
    32  H    7.150403   8.317263   6.583706   7.736028   8.237602
    33  H    7.176285   7.532725   5.919946   7.479812   6.788619
    34  H    7.320717   9.048322   7.354987   8.779561   8.348444
    35  H    4.856599   6.094662   4.520323   5.768453   4.789536
    36  H    5.442046   9.673582   7.917779   8.937144   8.852885
    37  H    3.096430   9.528442   7.903061   8.558898   8.384492
    38  H    4.422243  10.073198   8.675354   8.525058   9.803032
    39  H    4.431568   9.261842   8.085234   7.596529   9.125404
    40  H    5.520528  10.980950   9.755772   9.317103  10.854536
    41  H    4.327791  10.953409   9.858601   9.343526  10.374197
    42  H    4.312522  11.633341  10.336207  10.098221  10.961488
    43  H    2.182372   8.061076   6.643654   6.675158   7.369705
    44  H    3.192923  11.288594  10.164844   9.926451  10.091826
    45  H    2.173632  10.095302   8.995936   9.028915   8.465413
    46  O    3.884031   7.687555   6.550922   7.296988   5.596448
    47  H    4.504154   7.564463   6.623668   7.300243   5.301991
    48  H    4.463150   8.260190   7.054500   7.968704   6.180906
    49  Mn   2.012736   7.426143   6.124325   6.591660   5.797252
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882519   0.000000
    28  H    2.815052   4.220111   0.000000
    29  H    4.944694   4.248667   2.562449   0.000000
    30  H    7.630323   5.533318   7.201252   6.996556   0.000000
    31  H    9.205950   6.908462   8.954938   8.681427   1.773796
    32  H    9.173788   6.780281   8.389447   7.731105   1.777161
    33  H    8.166928   5.154129   8.179787   7.738366   2.536823
    34  H    9.609887   6.455241   9.234169   8.401569   3.098636
    35  H    5.960791   2.530187   5.730747   5.130649   3.537577
    36  H    9.758446   6.563918   8.639464   7.153536   4.100634
    37  H    8.987507   5.854560   7.460497   5.438590   5.553407
    38  H    9.664438   8.165120   7.189153   5.299119   7.191839
    39  H    8.692971   7.861638   6.020923   4.346563   7.663586
    40  H   10.459465   9.444504   7.781345   6.002111   8.769859
    41  H    9.880413   8.808521   7.185692   5.026937   9.575675
    42  H   10.728917   9.070621   8.172425   5.854932   9.201736
    43  H    7.387501   5.522365   5.165582   3.069003   5.848429
    44  H    9.838994   8.063138   7.531492   5.023655   9.870445
    45  H    8.482178   6.189367   6.726840   4.327684   8.990892
    46  O    6.427556   2.886358   6.060371   4.813634   6.745128
    47  H    6.098961   2.850885   6.018619   5.031631   7.408917
    48  H    7.180112   3.452177   6.936806   5.688552   6.719848
    49  Mn   6.267715   3.231609   5.049439   3.237449   6.062213
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769933   0.000000
    33  H    2.496720   3.099449   0.000000
    34  H    2.500818   2.555455   1.756362   0.000000
    35  H    4.702683   4.484486   2.860523   3.953592   0.000000
    36  H    4.337725   3.084411   3.828734   2.720851   4.219861
    37  H    6.398659   5.072846   5.399993   4.904295   4.249540
    38  H    8.383427   6.711805   8.499225   8.107371   7.227233
    39  H    9.094741   7.569858   9.117278   9.045673   7.452750
    40  H   10.011707   8.355475  10.204233   9.860992   8.796738
    41  H   10.951381   9.390400  10.574125  10.411339   8.637116
    42  H   10.370491   8.717399  10.046944   9.612429   8.439363
    43  H    7.282196   5.880166   6.746516   6.775525   4.867680
    44  H   11.156870   9.729919  10.184562  10.047475   8.032246
    45  H   10.255075   9.110500   8.796086   8.910519   6.417390
    46  O    7.842176   7.386048   5.740806   6.462291   3.278842
    47  H    8.538198   8.189743   6.387942   7.258242   3.888840
    48  H    7.619953   7.246827   5.385331   6.008951   3.311833
    49  Mn   7.386499   6.539793   5.786065   6.272518   3.192562
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562635   0.000000
    38  H    5.827347   4.570577   0.000000
    39  H    7.022006   5.575056   1.782970   0.000000
    40  H    7.587317   6.212233   1.766939   1.768280   0.000000
    41  H    8.080597   6.034826   3.094000   2.537844   2.487931
    42  H    7.075885   5.128414   2.534450   3.093053   2.488863
    43  H    4.838898   3.133125   2.703829   2.796692   4.053116
    44  H    7.724515   5.233862   4.766782   4.710955   4.986864
    45  H    7.006669   4.497844   5.999473   5.962904   6.766319
    46  O    5.895357   4.558002   7.899218   7.959327   9.237131
    47  H    6.848232   5.512076   8.641566   8.550565   9.894732
    48  H    5.598509   4.519417   8.309078   8.549898   9.738382
    49  Mn   5.064529   3.275506   5.898910   5.920129   7.205782
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759920   0.000000
    43  H    3.867549   3.796100   0.000000
    44  H    2.828684   2.917650   4.226225   0.000000
    45  H    4.918113   4.957332   4.251347   2.555051   0.000000
    46  O    8.189148   8.125256   5.306680   6.621993   4.308571
    47  H    8.714071   8.796095   6.004083   7.088689   4.684429
    48  H    8.788095   8.550785   5.815141   7.143494   4.839609
    49  Mn   6.268481   6.242461   3.282162   5.089508   3.261564
                   46         47         48         49
    46  O    0.000000
    47  H    0.977798   0.000000
    48  H    0.978528   1.613943   0.000000
    49  Mn   2.042925   2.745636   2.689011   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.358421   -2.802457   -2.093267
      2          6           0        3.905916   -3.265273   -0.680807
      3          6           0        2.558354   -2.724634   -0.292825
      4          6           0        2.182698   -1.723561    0.586356
      5          7           0        1.355496   -3.162332   -0.869419
      6          6           0        0.314608   -2.445948   -0.356030
      7          7           0        0.784708   -1.551200    0.539057
      8          6           0        2.871074    4.033672   -2.095095
      9          6           0        2.712108    4.102317   -0.551432
     10          6           0        1.594748    3.238306   -0.036146
     11          6           0        1.587631    1.945794    0.459556
     12          7           0        0.246327    3.628547   -0.033125
     13          6           0       -0.525307    2.608933    0.443463
     14          7           0        0.265515    1.559384    0.756279
     15          6           0       -4.263142   -0.021357   -3.123566
     16          6           0       -4.915550   -0.374369   -1.770954
     17          6           0       -3.932931   -0.438616   -0.631654
     18          6           0       -2.575651   -0.169510   -0.545726
     19          7           0       -4.304557   -0.821010    0.668108
     20          6           0       -3.212487   -0.785896    1.484295
     21          7           0       -2.130617   -0.390833    0.775990
     22          1           0        5.351748   -3.206889   -2.314019
     23          1           0        4.415311   -1.709438   -2.153274
     24          1           0        3.676825   -3.154657   -2.878017
     25          1           0        4.638111   -2.933472    0.063379
     26          1           0        3.895960   -4.363010   -0.637888
     27          1           0        2.815759   -1.135283    1.229972
     28          1           0        1.273468   -3.906785   -1.553812
     29          1           0       -0.718211   -2.585552   -0.629853
     30          1           0        3.078959    3.009652   -2.426236
     31          1           0        3.705968    4.668849   -2.409593
     32          1           0        1.970662    4.386236   -2.613315
     33          1           0        3.645986    3.780794   -0.076918
     34          1           0        2.551171    5.144116   -0.242877
     35          1           0        2.425234    1.281390    0.590420
     36          1           0       -0.099121    4.534889   -0.331322
     37          1           0       -1.597395    2.650771    0.547523
     38          1           0       -3.783590    0.965013   -3.095133
     39          1           0       -3.514877   -0.767972   -3.416907
     40          1           0       -5.026772    0.007157   -3.906971
     41          1           0       -5.431937   -1.341553   -1.855966
     42          1           0       -5.690818    0.369538   -1.535862
     43          1           0       -1.906546    0.157468   -1.324464
     44          1           0       -5.242502   -1.082978    0.954498
     45          1           0       -3.234061   -1.038244    2.533246
     46          8           0        0.926552   -0.107286    3.154857
     47          1           0        1.314771   -0.863293    3.638416
     48          1           0        1.139923    0.740546    3.594367
     49         25           0       -0.261900   -0.186052    1.495061
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2068891      0.1603831      0.1236695
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2126.8110879474 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   52083.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000194   -0.000249   -0.002098 Ang=  -0.24 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0038 S= 0.6197
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35835158     A.U. after   45 cycles
            NFock= 45  Conv=0.28D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0030 S= 0.6194
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0030,   after     0.7560
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   52083.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028045   -0.000015627    0.000053424
      3        6          -0.000044896   -0.000088120   -0.000063071
      4        6          -0.000197821    0.000116461   -0.000080798
      5        7           0.000116192   -0.000084648   -0.000173281
      6        6          -0.000240312   -0.000073842    0.000026914
      7        7           0.000792733    0.000192935    0.000535644
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000016817    0.000064771    0.000035583
     10        6           0.000057683   -0.000052270   -0.000004108
     11        6          -0.000095064    0.000034579   -0.000229479
     12        7          -0.000097572    0.000108840   -0.000073653
     13        6           0.000045488   -0.000203668    0.000177195
     14        7          -0.000095600   -0.000012818    0.000263401
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000108986    0.000090768    0.000022970
     17        6           0.000497032    0.000370241   -0.000386667
     18        6          -0.000375368   -0.000518810    0.000222292
     19        7          -0.000192173   -0.000173355    0.000207550
     20        6           0.000082552    0.000072409    0.000003944
     21        7          -0.000077895    0.000219227   -0.000289883
     22        1           0.000014179    0.000016075   -0.000020499
     23        1          -0.000007818    0.000035515    0.000001322
     24        1           0.000001594    0.000020246   -0.000027537
     25        1          -0.000009988   -0.000007666   -0.000021802
     26        1           0.000039640    0.000004690    0.000028258
     27        1           0.000041641    0.000115374    0.000090386
     28        1          -0.000046269    0.000001815    0.000049075
     29        1          -0.000027422    0.000082494    0.000094020
     30        1          -0.000010476   -0.000050064    0.000023712
     31        1           0.000034994   -0.000045604    0.000003311
     32        1           0.000016976   -0.000007626   -0.000012455
     33        1           0.000030350   -0.000003969    0.000020740
     34        1           0.000006727   -0.000000768    0.000008083
     35        1           0.000107260    0.000014512   -0.000193719
     36        1          -0.000016318    0.000007407   -0.000020514
     37        1          -0.000032179    0.000015925    0.000031484
     38        1           0.000002746    0.000021297   -0.000018025
     39        1           0.000001024   -0.000009067    0.000006664
     40        1          -0.000010116   -0.000008886   -0.000021469
     41        1          -0.000036847   -0.000002884    0.000039979
     42        1           0.000044821   -0.000036840    0.000005733
     43        1           0.000006139   -0.000054517   -0.000004825
     44        1           0.000002386   -0.000031913   -0.000014074
     45        1           0.000023743   -0.000015373    0.000008057
     46        8          -0.000546858    0.001835514   -0.000647436
     47        1           0.000226420   -0.000612738    0.000515812
     48        1          -0.000123683   -0.000469383   -0.000225498
     49       25           0.000281408   -0.000910306    0.000001865
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001835514 RMS     0.000244282

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001286622 RMS     0.000138888
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
 DE= -6.31D-05 DEPred=-4.16D-05 R= 1.52D+00
 TightC=F SS=  1.41D+00  RLast= 7.12D-02 DXNew= 2.4000D+00 2.1366D-01
 Trust test= 1.52D+00 RLast= 7.12D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
 DSYEVD-2 returned Info=       39935 IAlg= 4 N=   279 NDim=   279 NE2=      113152 trying  DSYEV.
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00235   0.00336
     Eigenvalues ---    0.00714   0.00744   0.00829   0.01297   0.01423
     Eigenvalues ---    0.01511   0.01579   0.01837   0.01859   0.01876
     Eigenvalues ---    0.01895   0.01908   0.01912   0.01985   0.02013
     Eigenvalues ---    0.02071   0.02106   0.02127   0.02250   0.02271
     Eigenvalues ---    0.02279   0.02325   0.02790   0.02893   0.03084
     Eigenvalues ---    0.03425   0.03989   0.04004   0.04107   0.05066
     Eigenvalues ---    0.05253   0.05301   0.05317   0.05339   0.05352
     Eigenvalues ---    0.05454   0.05557   0.05561   0.05568   0.05725
     Eigenvalues ---    0.08701   0.09458   0.09483   0.09514   0.10054
     Eigenvalues ---    0.12825   0.12890   0.12970   0.13060   0.13971
     Eigenvalues ---    0.14648   0.15871   0.15955   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16009   0.16020   0.16031
     Eigenvalues ---    0.16098   0.16386   0.17786   0.20628   0.22092
     Eigenvalues ---    0.22730   0.22767   0.22798   0.23217   0.23325
     Eigenvalues ---    0.23571   0.23639   0.24586   0.24820   0.24863
     Eigenvalues ---    0.24949   0.27315   0.27329   0.28192   0.31743
     Eigenvalues ---    0.31898   0.32008   0.33738   0.33748   0.33872
     Eigenvalues ---    0.33877   0.33965   0.33973   0.33978   0.33992
     Eigenvalues ---    0.34072   0.34123   0.34190   0.34199   0.34249
     Eigenvalues ---    0.34272   0.34331   0.36158   0.36217   0.36340
     Eigenvalues ---    0.36342   0.36364   0.36438   0.38907   0.39253
     Eigenvalues ---    0.39954   0.42764   0.42882   0.43153   0.45054
     Eigenvalues ---    0.45115   0.45147   0.45154   0.45242   0.45385
     Eigenvalues ---    0.50253   0.50533   0.50873   0.51575   0.53290
     Eigenvalues ---    0.53419   0.53590   0.561971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.92791415D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38111    0.00025   -1.21785    0.68433    0.15216
 Iteration  1 RMS(Cart)=  0.01570571 RMS(Int)=  0.00014071
 Iteration  2 RMS(Cart)=  0.00012959 RMS(Int)=  0.00011096
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00011096
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00006   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00010   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00005   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00014   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00002   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00001   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00001   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00004   0.00000   0.00000   0.00000   5.93903
    R1        2.93608  -0.00004  -0.00002   0.00000  -0.00003   2.93605
    R2        2.06922  -0.00002  -0.00006  -0.00001  -0.00010   2.06912
    R3        2.07141   0.00004   0.00009   0.00001   0.00012   2.07153
    R4        2.07393  -0.00003  -0.00011  -0.00002  -0.00011   2.07381
    R5        2.84009   0.00001  -0.00002  -0.00008  -0.00007   2.84002
    R6        2.07010   0.00002  -0.00005   0.00008   0.00003   2.07014
    R7        2.07609  -0.00001  -0.00001   0.00000  -0.00001   2.07608
    R8        2.61590   0.00005  -0.00002   0.00026   0.00025   2.61615
    R9        2.65297   0.00001   0.00072  -0.00070   0.00002   2.65299
   R10        2.66332   0.00015  -0.00004   0.00013   0.00011   2.66343
   R11        2.03624  -0.00002   0.00034  -0.00039  -0.00005   2.03619
   R12        2.57740  -0.00002  -0.00027   0.00041   0.00016   2.57755
   R13        1.91724   0.00003  -0.00002   0.00011   0.00009   1.91733
   R14        2.55130  -0.00001   0.00008  -0.00009   0.00000   2.55130
   R15        2.03634  -0.00001   0.00011  -0.00018  -0.00007   2.03627
   R16        3.71895  -0.00015  -0.00163   0.00119  -0.00041   3.71854
   R17        2.93539   0.00004   0.00003   0.00013   0.00016   2.93555
   R18        2.07137   0.00006   0.00030  -0.00003   0.00028   2.07165
   R19        2.06958  -0.00005  -0.00014  -0.00006  -0.00018   2.06940
   R20        2.07319   0.00000  -0.00002   0.00001  -0.00003   2.07316
   R21        2.84121   0.00008  -0.00001  -0.00002  -0.00005   2.84117
   R22        2.07067  -0.00003  -0.00007  -0.00012  -0.00020   2.07047
   R23        2.07565   0.00000   0.00000   0.00005   0.00005   2.07570
   R24        2.61600   0.00011   0.00011   0.00025   0.00038   2.61637
   R25        2.65272  -0.00007  -0.00003  -0.00021  -0.00025   2.65247
   R26        2.66267  -0.00003  -0.00034  -0.00036  -0.00070   2.66197
   R27        2.03542  -0.00006   0.00006  -0.00024  -0.00019   2.03523
   R28        2.57874   0.00005   0.00009   0.00013   0.00019   2.57894
   R29        1.91759  -0.00001  -0.00017   0.00015  -0.00002   1.91757
   R30        2.55274  -0.00006  -0.00015  -0.00016  -0.00031   2.55243
   R31        2.03701  -0.00003  -0.00003  -0.00019  -0.00022   2.03679
   R32        3.71777   0.00007   0.00397  -0.00254   0.00142   3.71919
   R33        2.91521   0.00000   0.00034  -0.00001   0.00034   2.91555
   R34        2.07328   0.00002   0.00006  -0.00001   0.00003   2.07332
   R35        2.07301   0.00001  -0.00006   0.00008   0.00003   2.07304
   R36        2.06808  -0.00002  -0.00002  -0.00006  -0.00008   2.06799
   R37        2.84570   0.00000  -0.00013  -0.00005  -0.00017   2.84552
   R38        2.07812  -0.00001   0.00002  -0.00005  -0.00003   2.07809
   R39        2.07845   0.00000  -0.00008   0.00005  -0.00003   2.07842
   R40        2.61985   0.00016  -0.00026   0.00047   0.00021   2.62006
   R41        2.65486  -0.00017   0.00003  -0.00055  -0.00052   2.65434
   R42        2.66845  -0.00001  -0.00068   0.00000  -0.00068   2.66777
   R43        2.03622  -0.00002  -0.00005  -0.00002  -0.00007   2.03614
   R44        2.57725   0.00000   0.00037   0.00011   0.00048   2.57773
   R45        1.91822   0.00001  -0.00005   0.00007   0.00003   1.91825
   R46        2.55513   0.00005   0.00006   0.00009   0.00015   2.55528
   R47        2.03919   0.00000  -0.00002  -0.00005  -0.00007   2.03913
   R48        3.80352  -0.00018  -0.00238  -0.00123  -0.00361   3.79991
   R49        1.84777   0.00012  -0.00006   0.00005  -0.00001   1.84776
   R50        1.84915  -0.00028   0.00161  -0.00121   0.00040   1.84955
   R51        3.86057   0.00058   0.01650  -0.00212   0.01438   3.87495
    A1        1.91501  -0.00001   0.00018  -0.00004   0.00016   1.91517
    A2        1.94111   0.00000  -0.00024  -0.00002  -0.00027   1.94084
    A3        1.95365  -0.00001  -0.00016  -0.00012  -0.00029   1.95336
    A4        1.88618   0.00000  -0.00010  -0.00001  -0.00010   1.88608
    A5        1.87624   0.00002   0.00022   0.00030   0.00053   1.87677
    A6        1.88924   0.00000   0.00012  -0.00010   0.00000   1.88924
    A7        1.96998   0.00015   0.00010   0.00052   0.00072   1.97070
    A8        1.90995  -0.00005  -0.00017  -0.00020  -0.00040   1.90956
    A9        1.91324  -0.00003  -0.00015   0.00017  -0.00001   1.91324
   A10        1.89123  -0.00003   0.00029  -0.00013   0.00014   1.89137
   A11        1.91902  -0.00007  -0.00010  -0.00047  -0.00060   1.91842
   A12        1.85685   0.00003   0.00002   0.00008   0.00011   1.85695
   A13        2.30154   0.00007   0.00057   0.00007   0.00063   2.30217
   A14        2.15323  -0.00004  -0.00075   0.00031  -0.00041   2.15282
   A15        1.82741  -0.00003   0.00024  -0.00036  -0.00014   1.82727
   A16        1.91379   0.00001  -0.00092   0.00132   0.00042   1.91421
   A17        2.23285   0.00006   0.00179  -0.00051   0.00127   2.23412
   A18        2.13654  -0.00007  -0.00088  -0.00080  -0.00169   2.13485
   A19        1.91297   0.00004   0.00032  -0.00059  -0.00026   1.91270
   A20        2.18352  -0.00006  -0.00050  -0.00015  -0.00064   2.18288
   A21        2.18661   0.00002   0.00017   0.00076   0.00093   2.18754
   A22        1.90913   0.00004  -0.00092   0.00150   0.00059   1.90972
   A23        2.17459  -0.00002   0.00055  -0.00060  -0.00006   2.17453
   A24        2.19946  -0.00002   0.00038  -0.00090  -0.00053   2.19893
   A25        1.86146  -0.00005   0.00128  -0.00186  -0.00060   1.86085
   A26        2.20938  -0.00046  -0.00280  -0.00060  -0.00345   2.20593
   A27        2.21006   0.00052   0.00174   0.00272   0.00449   2.21456
   A28        1.94004   0.00001  -0.00021   0.00048   0.00026   1.94030
   A29        1.91534   0.00004   0.00072  -0.00027   0.00044   1.91578
   A30        1.95112  -0.00003  -0.00048  -0.00018  -0.00064   1.95048
   A31        1.88651  -0.00002  -0.00010  -0.00010  -0.00021   1.88629
   A32        1.88933   0.00000  -0.00016   0.00003  -0.00012   1.88922
   A33        1.87931   0.00001   0.00025   0.00003   0.00027   1.87959
   A34        1.97278   0.00002  -0.00066  -0.00072  -0.00143   1.97135
   A35        1.90727   0.00001   0.00068  -0.00008   0.00062   1.90790
   A36        1.91354  -0.00003  -0.00039   0.00040   0.00001   1.91356
   A37        1.89267  -0.00001   0.00036  -0.00005   0.00033   1.89300
   A38        1.91760   0.00000  -0.00018   0.00042   0.00025   1.91785
   A39        1.85619   0.00001   0.00026   0.00007   0.00033   1.85652
   A40        2.29574   0.00018   0.00068   0.00025   0.00096   2.29670
   A41        2.15899  -0.00016  -0.00066  -0.00064  -0.00135   2.15764
   A42        1.82746  -0.00001  -0.00011   0.00037   0.00027   1.82773
   A43        1.91376  -0.00002  -0.00025   0.00000  -0.00027   1.91349
   A44        2.23374   0.00014   0.00179   0.00043   0.00224   2.23598
   A45        2.13523  -0.00012  -0.00157  -0.00037  -0.00192   2.13331
   A46        1.91368   0.00001   0.00032  -0.00073  -0.00041   1.91328
   A47        2.18300  -0.00002  -0.00031   0.00034   0.00002   2.18303
   A48        2.18645   0.00001  -0.00002   0.00041   0.00040   2.18685
   A49        1.90749   0.00000  -0.00058   0.00070   0.00013   1.90762
   A50        2.17378  -0.00003   0.00035  -0.00048  -0.00013   2.17365
   A51        2.20191   0.00003   0.00023  -0.00022   0.00000   2.20192
   A52        1.86239   0.00002   0.00062  -0.00034   0.00027   1.86266
   A53        2.18209  -0.00008  -0.00079  -0.00062  -0.00132   2.18078
   A54        2.23868   0.00005   0.00016   0.00096   0.00103   2.23971
   A55        1.94750  -0.00003  -0.00014  -0.00009  -0.00022   1.94728
   A56        1.94678   0.00001  -0.00016   0.00017   0.00000   1.94678
   A57        1.91614  -0.00001   0.00013  -0.00025  -0.00012   1.91602
   A58        1.89724   0.00001   0.00018   0.00012   0.00030   1.89754
   A59        1.87562   0.00002  -0.00005   0.00013   0.00010   1.87571
   A60        1.87787   0.00000   0.00005  -0.00008  -0.00004   1.87783
   A61        1.97922   0.00000  -0.00128   0.00015  -0.00113   1.97810
   A62        1.90929  -0.00001   0.00019  -0.00014   0.00007   1.90936
   A63        1.90788  -0.00001  -0.00001  -0.00001  -0.00004   1.90784
   A64        1.90432   0.00000   0.00054   0.00016   0.00070   1.90502
   A65        1.90402   0.00002   0.00060  -0.00004   0.00056   1.90457
   A66        1.85500   0.00000   0.00004  -0.00014  -0.00010   1.85491
   A67        2.31508  -0.00020  -0.00243  -0.00044  -0.00287   2.31221
   A68        2.14000   0.00019   0.00251   0.00033   0.00285   2.14285
   A69        1.82809   0.00001  -0.00009   0.00012   0.00003   1.82812
   A70        1.91361  -0.00003   0.00014   0.00009   0.00023   1.91385
   A71        2.24215   0.00001   0.00011  -0.00008   0.00002   2.24218
   A72        2.12742   0.00002  -0.00025  -0.00001  -0.00026   2.12716
   A73        1.91224   0.00004   0.00007  -0.00021  -0.00014   1.91210
   A74        2.18425   0.00000  -0.00002   0.00017   0.00015   2.18440
   A75        2.18670  -0.00004  -0.00006   0.00004  -0.00002   2.18668
   A76        1.91211   0.00000  -0.00046   0.00045  -0.00001   1.91209
   A77        2.16483  -0.00003  -0.00010  -0.00022  -0.00032   2.16451
   A78        2.20625   0.00002   0.00056  -0.00023   0.00033   2.20658
   A79        1.85871  -0.00002   0.00034  -0.00044  -0.00010   1.85861
   A80        2.22820  -0.00019  -0.00204  -0.00047  -0.00251   2.22569
   A81        2.19624   0.00021   0.00168   0.00091   0.00260   2.19884
   A82        1.94036   0.00023   0.00277   0.00065   0.00308   1.94344
   A83        2.21799  -0.00129  -0.00937  -0.00756  -0.01726   2.20073
   A84        2.12372   0.00106   0.00606   0.00691   0.01263   2.13635
   A85        1.86548  -0.00008  -0.00236   0.00167  -0.00053   1.86495
   A86        1.82310  -0.00020   0.00006  -0.00143  -0.00195   1.82116
   A87        1.68307   0.00016   0.00328  -0.00514  -0.00244   1.68064
   A88        1.77727   0.00020  -0.00081  -0.00152  -0.00200   1.77527
   A89        1.68598  -0.00026   0.00195  -0.00242  -0.00051   1.68548
   A90        2.55765   0.00012  -0.00232   0.00842   0.00625   2.56391
    D1        3.12065   0.00001   0.00099   0.00098   0.00197   3.12262
    D2        1.01314  -0.00001   0.00068   0.00093   0.00159   1.01473
    D3       -1.01707   0.00000   0.00083   0.00086   0.00170  -1.01538
    D4        1.03473   0.00001   0.00116   0.00103   0.00216   1.03689
    D5       -1.07278  -0.00001   0.00084   0.00098   0.00179  -1.07100
    D6       -3.10299   0.00000   0.00099   0.00091   0.00189  -3.10110
    D7       -1.08107   0.00002   0.00129   0.00125   0.00256  -1.07851
    D8        3.09460   0.00000   0.00097   0.00120   0.00218   3.09678
    D9        1.06439   0.00001   0.00112   0.00113   0.00228   1.06667
   D10       -1.83865   0.00002   0.00284   0.01070   0.01352  -1.82513
   D11        1.24709   0.00003   0.00453   0.01110   0.01563   1.26272
   D12        0.27951   0.00003   0.00289   0.01069   0.01358   0.29310
   D13       -2.91794   0.00005   0.00459   0.01109   0.01569  -2.90224
   D14        2.30229   0.00001   0.00302   0.01045   0.01346   2.31576
   D15       -0.89516   0.00002   0.00472   0.01085   0.01557  -0.87958
   D16        3.08721   0.00011   0.00185   0.00025   0.00213   3.08934
   D17       -0.05416   0.00002   0.00145   0.00286   0.00432  -0.04984
   D18       -0.00616   0.00010   0.00040  -0.00011   0.00032  -0.00584
   D19        3.13565   0.00001   0.00001   0.00250   0.00251   3.13816
   D20       -3.09450  -0.00004  -0.00144   0.00012  -0.00135  -3.09585
   D21        0.06073  -0.00006  -0.00211  -0.00106  -0.00319   0.05755
   D22        0.00410  -0.00003  -0.00012   0.00044   0.00030   0.00439
   D23       -3.12386  -0.00005  -0.00079  -0.00075  -0.00154  -3.12539
   D24        0.00606  -0.00014  -0.00054  -0.00026  -0.00082   0.00524
   D25       -3.06645  -0.00023  -0.00378  -0.00425  -0.00805  -3.07450
   D26       -3.13574  -0.00005  -0.00018  -0.00270  -0.00287  -3.13860
   D27        0.07494  -0.00014  -0.00342  -0.00669  -0.01010   0.06484
   D28       -0.00044  -0.00006  -0.00021  -0.00062  -0.00083  -0.00128
   D29       -3.13920  -0.00002  -0.00068  -0.00124  -0.00190  -3.14111
   D30        3.12748  -0.00004   0.00045   0.00056   0.00099   3.12847
   D31       -0.01128   0.00000  -0.00002  -0.00006  -0.00008  -0.01136
   D32       -0.00337   0.00012   0.00045   0.00054   0.00100  -0.00237
   D33        3.06910   0.00016   0.00346   0.00436   0.00787   3.07697
   D34        3.13534   0.00008   0.00093   0.00117   0.00209   3.13743
   D35       -0.07537   0.00012   0.00394   0.00499   0.00896  -0.06642
   D36        1.14418  -0.00003   0.00957  -0.00214   0.00776   1.15193
   D37        3.01914   0.00007   0.00800  -0.00378   0.00457   3.02371
   D38       -0.58234   0.00020   0.00794   0.00182   0.00917  -0.57318
   D39       -1.91492  -0.00011   0.00577  -0.00669  -0.00062  -1.91554
   D40       -0.03996   0.00000   0.00420  -0.00833  -0.00380  -0.04376
   D41        2.64175   0.00013   0.00414  -0.00273   0.00079   2.64254
   D42       -1.04119   0.00000  -0.00069   0.00153   0.00082  -1.04037
   D43        1.06813   0.00001  -0.00018   0.00093   0.00073   1.06886
   D44        3.09619   0.00001   0.00030   0.00119   0.00148   3.09767
   D45       -3.12706   0.00000  -0.00089   0.00152   0.00064  -3.12642
   D46       -1.01773   0.00000  -0.00039   0.00092   0.00054  -1.01719
   D47        1.01032   0.00001   0.00009   0.00119   0.00130   1.01162
   D48        1.07221  -0.00001  -0.00137   0.00178   0.00041   1.07262
   D49       -3.10165  -0.00001  -0.00087   0.00118   0.00032  -3.10133
   D50       -1.07359   0.00000  -0.00039   0.00145   0.00107  -1.07252
   D51        1.65172   0.00005   0.00064  -0.00256  -0.00190   1.64982
   D52       -1.43407   0.00003   0.00296  -0.00189   0.00110  -1.43297
   D53       -0.46588   0.00003  -0.00004  -0.00195  -0.00199  -0.46786
   D54        2.73152   0.00000   0.00228  -0.00128   0.00101   2.73253
   D55       -2.48791   0.00002  -0.00046  -0.00223  -0.00270  -2.49062
   D56        0.70949   0.00000   0.00186  -0.00157   0.00029   0.70978
   D57       -3.09311   0.00004   0.00171   0.00270   0.00443  -3.08867
   D58        0.01644   0.00009   0.00123   0.00487   0.00610   0.02254
   D59        0.00049   0.00005  -0.00031   0.00211   0.00181   0.00230
   D60        3.11004   0.00010  -0.00079   0.00428   0.00348   3.11352
   D61        3.09765  -0.00003  -0.00022  -0.00415  -0.00439   3.09326
   D62       -0.05412   0.00000  -0.00097  -0.00198  -0.00295  -0.05707
   D63       -0.00076  -0.00005   0.00155  -0.00365  -0.00211  -0.00287
   D64        3.13065  -0.00003   0.00080  -0.00147  -0.00067   3.12998
   D65       -0.00005  -0.00003  -0.00103   0.00016  -0.00088  -0.00093
   D66       -3.13519   0.00004   0.00085   0.00026   0.00108  -3.13410
   D67       -3.11175  -0.00008  -0.00064  -0.00189  -0.00252  -3.11427
   D68        0.03630  -0.00001   0.00124  -0.00179  -0.00056   0.03574
   D69        0.00076   0.00003  -0.00227   0.00391   0.00165   0.00241
   D70       -3.14066   0.00001  -0.00088   0.00134   0.00048  -3.14018
   D71       -3.13062   0.00001  -0.00152   0.00173   0.00021  -3.13042
   D72        0.01114  -0.00001  -0.00013  -0.00083  -0.00097   0.01018
   D73       -0.00043   0.00000   0.00200  -0.00248  -0.00047  -0.00091
   D74        3.13442  -0.00007   0.00005  -0.00259  -0.00254   3.13189
   D75        3.14098   0.00002   0.00058   0.00014   0.00072  -3.14148
   D76       -0.00735  -0.00005  -0.00138   0.00003  -0.00134  -0.00869
   D77       -0.74169  -0.00034  -0.01364  -0.01044  -0.02403  -0.76572
   D78       -2.64892  -0.00017  -0.01230  -0.00883  -0.02094  -2.66985
   D79        0.98269  -0.00027  -0.01026  -0.01639  -0.02685   0.95584
   D80        2.40778  -0.00025  -0.01136  -0.01032  -0.02162   2.38615
   D81        0.50055  -0.00008  -0.01002  -0.00870  -0.01853   0.48202
   D82       -2.15102  -0.00018  -0.00798  -0.01627  -0.02445  -2.17547
   D83       -1.06622  -0.00001  -0.00010  -0.00009  -0.00018  -1.06639
   D84        3.08696  -0.00001  -0.00006  -0.00030  -0.00036   3.08660
   D85        1.06238   0.00001  -0.00021  -0.00005  -0.00026   1.06212
   D86        1.05956  -0.00001  -0.00008   0.00012   0.00005   1.05961
   D87       -1.07045   0.00000  -0.00004  -0.00009  -0.00013  -1.07058
   D88       -3.09503   0.00002  -0.00019   0.00016  -0.00003  -3.09506
   D89        3.13944  -0.00001  -0.00004  -0.00003  -0.00008   3.13936
   D90        1.00943   0.00000   0.00000  -0.00025  -0.00026   1.00917
   D91       -1.01515   0.00001  -0.00015   0.00000  -0.00016  -1.01531
   D92        0.07512  -0.00008  -0.00439  -0.00792  -0.01233   0.06279
   D93       -3.07417   0.00001  -0.00344  -0.00646  -0.00992  -3.08410
   D94        2.20790  -0.00010  -0.00462  -0.00788  -0.01250   2.19540
   D95       -0.94140  -0.00001  -0.00367  -0.00641  -0.01009  -0.95149
   D96       -2.05563  -0.00009  -0.00394  -0.00797  -0.01192  -2.06755
   D97        1.07826   0.00000  -0.00299  -0.00651  -0.00951   1.06875
   D98        3.14047  -0.00013  -0.00160  -0.00137  -0.00299   3.13748
   D99       -0.00359   0.00002   0.00257  -0.00022   0.00235  -0.00124
   D100       0.00558  -0.00021  -0.00243  -0.00265  -0.00510   0.00049
   D101      -3.13847  -0.00006   0.00174  -0.00150   0.00024  -3.13824
   D102      -3.14102   0.00010   0.00187   0.00033   0.00223  -3.13879
   D103       0.00050   0.00001  -0.00006   0.00015   0.00010   0.00060
   D104      -0.00529   0.00017   0.00260   0.00144   0.00406  -0.00123
   D105       3.13624   0.00008   0.00066   0.00126   0.00192   3.13816
   D106      -0.00392   0.00017   0.00141   0.00292   0.00434   0.00042
   D107       3.12847   0.00014   0.00042   0.00339   0.00379   3.13226
   D108       3.13995   0.00004  -0.00244   0.00186  -0.00058   3.13937
   D109      -0.01085   0.00000  -0.00343   0.00233  -0.00112  -0.01197
   D110       0.00305  -0.00007  -0.00182   0.00035  -0.00149   0.00156
   D111      -3.13994  -0.00007  -0.00147  -0.00037  -0.00187   3.14137
   D112      -3.13848   0.00002   0.00011   0.00052   0.00065  -3.13783
   D113       0.00172   0.00002   0.00046  -0.00020   0.00027   0.00198
   D114       0.00050  -0.00006   0.00026  -0.00196  -0.00170  -0.00120
   D115      -3.13211  -0.00003   0.00134  -0.00241  -0.00113  -3.13324
   D116      -3.13965  -0.00005  -0.00010  -0.00122  -0.00131  -3.14096
   D117       0.01093  -0.00002   0.00098  -0.00167  -0.00074   0.01019
   D118      -1.12443   0.00013   0.00692   0.00451   0.01126  -1.11317
   D119       0.81511   0.00005   0.00395   0.00532   0.00935   0.82446
   D120       2.94447   0.00001   0.00470   0.00719   0.01188   2.95635
   D121       2.00628   0.00009   0.00568   0.00506   0.01059   2.01687
   D122      -2.33737   0.00001   0.00271   0.00587   0.00868  -2.32869
   D123      -0.20801  -0.00003   0.00346   0.00773   0.01122  -0.19680
   D124      -0.75966   0.00000  -0.03360   0.01196  -0.02208  -0.78174
   D125      -2.64278   0.00010  -0.03251   0.01144  -0.02108  -2.66386
   D126       1.48793   0.00003  -0.03313   0.00972  -0.02295   1.46498
   D127       2.43726  -0.00001  -0.00355   0.01195   0.00796   2.44522
   D128       0.55414   0.00009  -0.00246   0.01144   0.00896   0.56310
   D129      -1.59833   0.00002  -0.00307   0.00972   0.00709  -1.59124
         Item               Value     Threshold  Converged?
 Maximum Force            0.001287     0.000450     NO 
 RMS     Force            0.000141     0.000300     YES
 Maximum Displacement     0.090150     0.001800     NO 
 RMS     Displacement     0.015716     0.001200     NO 
 Predicted change in Energy=-4.967150D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.953099   -3.331642    0.339396
      3          6           0       -2.605386   -2.750155    0.016634
      4          6           0       -2.220951   -1.714655   -0.817951
      5          7           0       -1.413997   -3.181136    0.621435
      6          6           0       -0.371817   -2.427634    0.166962
      7          7           0       -0.829321   -1.515497   -0.717029
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.904819    4.079270    0.435879
     10          6           0       -1.754331    3.245963   -0.056492
     11          6           0       -1.706723    1.970543   -0.593101
     12          7           0       -0.412788    3.652117    0.017462
     13          6           0        0.393987    2.656695   -0.452318
     14          7           0       -0.367162    1.609146   -0.836574
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.756037   -0.290113    1.807920
     17          6           0        3.817652   -0.343390    0.631489
     18          6           0        2.456853   -0.108334    0.507827
     19          7           0        4.242652   -0.674004   -0.665822
     20          6           0        3.178320   -0.637283   -1.518205
     21          7           0        2.063253   -0.292720   -0.835318
     22          1           0       -5.464994   -3.342662    1.912784
     23          1           0       -4.565158   -1.817586    1.816073
     24          1           0       -3.816009   -3.254979    2.545433
     25          1           0       -4.662959   -3.004617   -0.428201
     26          1           0       -3.912387   -4.427748    0.277322
     27          1           0       -2.842994   -1.117390   -1.463985
     28          1           0       -1.340517   -3.944076    1.286227
     29          1           0        0.653487   -2.553409    0.473616
     30          1           0       -3.339592    2.916991    2.253874
     31          1           0       -3.987598    4.568032    2.266619
     32          1           0       -2.259112    4.299318    2.536972
     33          1           0       -3.812092    3.764165   -0.091381
     34          1           0       -2.743108    5.132983    0.171214
     35          1           0       -2.527016    1.300636   -0.788722
     36          1           0       -0.094098    4.552339    0.360571
     37          1           0        1.469092    2.714086   -0.502905
     38          1           0        3.548870    0.994477    3.119928
     39          1           0        3.301619   -0.750909    3.388757
     40          1           0        4.778471    0.039332    3.955389
     41          1           0        5.287666   -1.249321    1.889024
     42          1           0        5.525018    0.473733    1.621152
     43          1           0        1.753470    0.175723    1.273025
     44          1           0        5.196226   -0.902917   -0.927948
     45          1           0        3.242410   -0.852798   -2.573579
     46          8           0       -0.936710   -0.006102   -3.299977
     47          1           0       -1.275813   -0.767320   -3.811477
     48          1           0       -1.157244    0.842331   -3.735240
     49         25           0        0.215810   -0.105556   -1.606901
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553692   0.000000
     3  C    2.547698   1.502875   0.000000
     4  C    3.612087   2.637126   1.384407   0.000000
     5  N    3.270657   2.559148   1.403900   2.207617   0.000000
     6  C    4.420698   3.697640   2.261735   2.213073   1.363983
     7  N    4.611597   3.764625   2.284086   1.409427   2.215330
     8  C    6.996060   7.510982   7.002541   6.381822   7.461812
     9  C    7.278795   7.485307   6.848830   5.967356   7.414208
    10  C    6.963823   6.946668   6.056656   5.040366   6.471709
    11  C    6.074732   5.833432   4.844003   3.727691   5.300999
    12  N    7.905584   7.836475   6.767317   5.724475   6.932572
    13  C    7.712002   7.442053   6.200821   5.106887   6.205000
    14  N    6.626779   6.217173   4.974045   3.805856   5.115512
    15  C    9.117422   9.113329   7.852808   7.612977   6.811210
    16  C    9.595415   9.341119   7.965617   7.589657   6.916291
    17  C    8.750736   8.330639   6.886652   6.359715   5.951727
    18  C    7.576756   7.176738   5.731208   5.120528   4.943531
    19  N    9.315456   8.674320   7.188307   6.548607   6.319843
    20  C    8.622419   7.846489   6.345960   5.550065   5.669094
    21  N    7.498043   6.841893   5.344249   4.514046   4.749352
    22  H    1.094931   2.182086   3.481926   4.542151   4.254909
    23  H    1.096208   2.201717   2.819286   3.527603   3.635415
    24  H    1.097415   2.211622   2.848733   4.028543   3.078455
    25  H    2.178358   1.095469   2.120434   2.789141   3.418867
    26  H    2.183400   1.098616   2.142551   3.379563   2.813255
    27  H    4.016634   3.063891   2.216893   1.077508   3.263443
    28  H    3.332726   2.845549   2.153417   3.189521   1.014606
    29  H    5.294607   4.673788   3.296633   3.260989   2.165728
    30  H    5.956339   6.564072   6.136844   5.669182   6.599995
    31  H    7.509859   8.131435   7.780027   7.218572   8.329446
    32  H    7.581826   8.119759   7.494470   6.886570   7.767928
    33  H    6.950083   7.110269   6.626023   5.751270   7.382153
    34  H    8.373142   8.552324   7.885856   6.938389   8.431715
    35  H    5.281801   4.976380   4.130817   3.030926   4.828420
    36  H    8.760448   8.777784   7.729895   6.722175   7.849639
    37  H    8.483339   8.164585   6.835877   5.773164   6.658077
    38  H    9.028636   9.095395   7.843951   7.492472   6.950415
    39  H    8.237073   8.281891   7.089492   7.008851   5.983403
    40  H    9.961104  10.033901   8.821358   8.651772   7.735200
    41  H    9.903861   9.598393   8.249765   7.995223   7.088793
    42  H   10.557088  10.293613   8.892210   8.410607   7.906164
    43  H    6.965702   6.763002   5.398046   4.872549   4.661107
    44  H   10.230990   9.550654   8.072773   7.462274   7.161418
    45  H    9.076894   8.148953   6.671273   5.802874   6.108305
    46  O    6.807298   5.779520   4.616733   3.275498   5.068147
    47  H    6.755307   5.565371   4.511523   3.279013   5.049387
    48  H    7.419366   6.468501   5.392553   4.022465   5.935893
    49  Mn   6.407628   5.619209   4.193914   3.024806   4.132910
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350091   0.000000
     8  C    7.182516   6.513618   0.000000
     9  C    6.987719   6.077689   1.553429   0.000000
    10  C    5.843884   4.895248   2.548525   1.503480   0.000000
    11  C    4.658716   3.596897   3.538749   2.634570   1.384525
    12  N    6.081727   5.236145   3.359235   2.562762   1.403626
    13  C    5.178838   4.355885   4.468507   3.700640   2.262562
    14  N    4.159652   3.160898   4.583051   3.763024   2.282966
    15  C    5.860508   6.404120   8.270311   8.493781   7.369274
    16  C    5.792808   6.250852   8.958289   8.925397   7.639683
    17  C    4.702288   4.978624   8.279125   8.049211   6.663615
    18  C    3.673787   3.778798   7.061459   6.803582   5.413301
    19  N    5.006203   5.141560   9.095719   8.654114   7.190356
    20  C    4.318405   4.180231   8.546689   7.941593   6.445715
    21  N    3.389984   3.142636   7.271728   6.738841   5.263345
    22  H    5.461284   5.634174   7.661488   7.988793   7.813901
    23  H    4.547068   4.523753   5.949485   6.279695   6.086606
    24  H    4.266624   4.752869   7.264958   7.685811   7.299506
    25  H    4.370473   4.122825   7.517707   7.349771   6.904204
    26  H    4.067956   4.356057   8.586607   8.567945   7.978375
    27  H    3.237815   2.184333   6.130533   5.533406   4.712226
    28  H    2.119134   3.189413   8.127648   8.218529   7.326036
    29  H    1.077545   2.166475   7.675227   7.526978   6.301692
    30  H    6.459714   5.897006   1.096270   2.201142   2.821182
    31  H    8.149956   7.475707   1.095079   2.182409   3.483130
    32  H    7.377717   6.815049   1.097067   2.209061   2.844366
    33  H    7.088061   6.096162   2.177030   1.095646   2.122294
    34  H    7.923760   6.975231   2.183251   1.098412   2.142516
    35  H    4.411146   3.289060   3.873721   3.059933   2.217544
    36  H    6.988178   6.206481   3.487707   2.851248   2.153354
    37  H    5.502268   4.818498   5.367031   4.677194   3.297368
    38  H    5.983531   6.339619   7.396820   7.640037   6.578965
    39  H    5.165801   5.874244   8.095787   8.400595   7.308034
    40  H    6.852996   7.462996   9.046695   9.367016   8.309944
    41  H    6.031888   6.654314   9.897649   9.880401   8.578015
    42  H    6.730918   7.057035   9.336277   9.244832   7.967978
    43  H    3.538034   3.673057   6.214644   6.134993   4.847541
    44  H    5.875942   6.060276  10.066042   9.607764   8.141429
    45  H    4.801386   4.523819   9.184551   8.436264   6.935632
    46  O    4.266449   2.993564   6.946237   5.875401   4.665257
    47  H    4.404751   3.214768   7.690028   6.647039   5.516822
    48  H    5.151383   3.844019   6.790080   5.561477   4.434766
    49  Mn   2.980595   1.967766   6.361140   5.605715   4.185439
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207883   0.000000
    13  C    2.214409   1.364715   0.000000
    14  N    1.408655   2.214766   1.350688   0.000000
    15  C    7.132096   6.547065   5.764632   6.151925   0.000000
    16  C    7.255531   6.742676   5.728860   6.070231   1.542843
    17  C    6.113316   5.851302   4.679384   4.845645   2.547223
    18  C    4.782169   4.755659   3.580877   3.568223   3.079539
    19  N    6.511066   6.391817   5.094248   5.147069   3.875729
    20  C    5.614287   5.801146   4.442850   4.252236   4.785929
    21  N    4.403834   4.734951   3.410600   3.086101   4.455529
    22  H    6.973823   8.834249   8.712844   7.620188  10.161371
    23  H    5.322095   7.098931   7.053928   6.033423   8.903575
    24  H    6.450238   8.104353   7.852291   6.855088   8.536316
    25  H    5.789537   7.910416   7.591030   6.317234   9.885490
    26  H    6.823542   8.809026   8.322653   7.088968   9.554920
    27  H    3.403658   5.554169   5.073976   3.735959   8.364472
    28  H    6.216808   7.757100   7.042813   6.024283   6.938776
    29  H    5.212928   6.312969   5.298101   4.481650   5.023696
    30  H    3.415742   3.756079   4.618533   4.482931   7.984172
    31  H    4.486350   4.321675   5.499465   5.611806   9.274659
    32  H    3.940264   3.189939   4.321227   4.711402   7.645984
    33  H    2.810939   3.402891   4.364386   4.131218   9.287153
    34  H    3.414571   2.765320   4.045017   4.367858   9.005413
    35  H    1.076998   3.263335   3.237950   2.182301   7.765823
    36  H    3.189940   1.014735   2.119548   3.189060   6.741868
    37  H    3.262942   2.166140   1.077824   2.168884   5.216053
    38  H    6.508498   5.690614   5.047494   5.600628   1.097152
    39  H    6.953056   6.674511   5.900843   6.073157   1.097007
    40  H    8.153286   7.450413   6.745529   7.204496   1.094335
    41  H    8.090115   7.747389   6.684829   6.897594   2.171786
    42  H    7.709827   6.923258   5.949124   6.484394   2.170798
    43  H    4.321659   4.284207   3.313642   3.316955   2.962486
    44  H    7.484624   7.287192   5.996545   6.104924   4.328960
    45  H    6.032202   6.353600   4.992975   4.701847   5.837665
    46  O    3.439074   4.966132   4.119515   3.000295   8.144671
    47  H    4.247296   5.910754   5.078982   3.914497   8.791840
    48  H    3.383464   4.746777   4.059040   3.100726   8.663793
    49  Mn   3.005680   4.141715   2.999140   1.968112   6.102761
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505787   0.000000
    18  C    2.647552   1.386477   0.000000
    19  N    2.555452   1.404616   2.210546   0.000000
    20  C    3.697678   2.261925   2.214748   1.364077   0.000000
    21  N    3.773301   2.287358   1.411722   2.218982   1.352195
    22  H   10.667639   9.838946   8.671242  10.392753   9.684918
    23  H    9.445523   8.593485   7.344500   9.221989   8.513047
    24  H    9.100238   8.391264   7.307668   9.050724   8.502125
    25  H   10.054166   8.951304   7.743147   9.208590   8.263053
    26  H    9.726476   8.749909   7.699200   9.026891   8.238305
    27  H    8.314747   7.025261   5.744094   7.144230   6.040668
    28  H    7.126821   6.324581   5.453333   6.758375   6.262556
    29  H    4.871734   3.862778   3.038370   4.208632   3.743484
    30  H    8.719151   8.030465   6.767573   8.883146   8.327342
    31  H   10.013148   9.365770   8.154305  10.188973   9.631749
    32  H    8.414672   7.881159   6.766472   8.790037   8.389288
    33  H    9.667334   8.695260   7.392900   9.214457   8.382985
    34  H    9.398189   8.558393   7.390826   9.122640   8.438804
    35  H    7.894042   6.706313   5.339025   7.052851   6.069476
    36  H    7.004853   6.272428   5.315158   6.868445   6.416439
    37  H    5.016884   4.018799   3.156470   4.381589   3.896661
    38  H    2.197451   2.838038   3.038382   4.194885   4.930743
    39  H    2.196978   2.834588   3.070227   4.163060   4.909826
    40  H    2.172708   3.481085   4.159014   4.706542   5.742692
    41  H    1.099676   2.136129   3.350084   2.819625   4.053781
    42  H    1.099852   2.135935   3.315408   2.862169   4.073930
    43  H    3.085211   2.223037   1.077480   3.267597   3.237613
    44  H    2.838004   2.155314   3.193270   1.015093   2.119176
    45  H    4.669605   3.295885   3.265944   2.161478   1.079059
    46  O    7.653668   6.178523   5.101577   5.848987   4.528418
    47  H    8.257637   6.772227   5.746603   6.352740   5.011518
    48  H    8.183883   6.724868   5.654120   6.393706   5.089363
    49  Mn   5.684077   4.247379   3.081292   4.174233   3.011157
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.574889   0.000000
    23  H    7.300063   1.773391   0.000000
    24  H    7.400688   1.768356   1.777439   0.000000
    25  H    7.263750   2.497548   2.540743   3.102017   0.000000
    26  H    7.351510   2.502546   3.099485   2.555192   1.756823
    27  H    5.014635   4.819678   3.770266   4.646664   2.818997
    28  H    5.423929   4.214924   3.898846   2.861558   3.854928
    29  H    2.968411   6.334819   5.438554   4.976044   5.411235
    30  H    7.002578   6.619436   4.910184   6.197193   6.634024
    31  H    8.358333   8.055245   6.427494   7.829859   8.066175
    32  H    7.151364   8.310665   6.576782   7.713067   8.241250
    33  H    7.178541   7.566753   5.946548   7.498079   6.830360
    34  H    7.317956   9.070737   7.371284   8.783276   8.382461
    35  H    4.859170   6.122913   4.545578   5.790658   4.819484
    36  H    5.436811   9.674033   7.917373   8.920788   8.865903
    37  H    3.082922   9.518471   7.894674   8.535479   8.385177
    38  H    4.416776  10.075600   8.685918   8.522287   9.798781
    39  H    4.425641   9.260085   8.093041   7.592245   9.114981
    40  H    5.516660  10.979011   9.763616   9.311581  10.845371
    41  H    4.328275  10.954558   9.869467   9.345076  10.366559
    42  H    4.313410  11.637452  10.348902  10.100118  10.958725
    43  H    2.181860   8.055715   6.647799   6.663920   7.360658
    44  H    3.193185  11.299722  10.180907   9.940671  10.093088
    45  H    2.173855  10.106718   9.008772   9.044116   8.469229
    46  O    3.893131   7.668825   6.528482   7.281098   5.578810
    47  H    4.498014   7.546442   6.602437   7.283636   5.284393
    48  H    4.479899   8.244456   7.036058   7.956371   6.166486
    49  Mn   2.010825   7.425535   6.124169   6.589106   5.796229
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.890273   0.000000
    28  H    2.804700   4.220339   0.000000
    29  H    4.939522   4.247567   2.563268   0.000000
    30  H    7.627585   5.508659   7.211580   7.002805   0.000000
    31  H    9.213415   6.895764   8.967954   8.687316   1.773699
    32  H    9.165207   6.759387   8.388190   7.726612   1.777191
    33  H    8.200819   5.162633   8.211179   7.757084   2.537948
    34  H    9.632551   6.461503   9.252217   8.408860   3.099013
    35  H    5.989164   2.530350   5.763696   5.153907   3.539813
    36  H    9.758495   6.559822   8.637098   7.145860   4.097827
    37  H    8.976350   5.847903   7.444865   5.418977   5.546571
    38  H    9.651491   8.144211   7.187341   5.289018   7.203959
    39  H    8.674218   7.838347   6.013849   4.331242   7.671189
    40  H   10.440976   9.423075   7.773929   5.988367   8.779466
    41  H    9.866152   8.795892   7.180382   5.017933   9.587537
    42  H   10.718908   9.059435   8.170972   5.849123   9.216895
    43  H    7.367856   5.503712   5.152249   3.049128   5.866506
    44  H    9.840931   8.059924   7.541898   5.032393   9.878050
    45  H    8.491114   6.191393   6.742205   4.345112   8.991016
    46  O    6.418931   2.870496   6.058380   4.822603   6.720386
    47  H    6.088393   2.844173   6.006876   5.027359   7.390658
    48  H    7.173925   3.441055   6.939626   5.703005   6.703458
    49  Mn   6.266869   3.224983   5.052384   3.242237   6.056588
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770018   0.000000
    33  H    2.497433   3.099416   0.000000
    34  H    2.501729   2.554615   1.756515   0.000000
    35  H    4.705772   4.485990   2.864730   3.956647   0.000000
    36  H    4.335044   3.080264   3.827396   2.718503   4.220609
    37  H    6.393970   5.064911   5.400271   4.903890   4.248342
    38  H    8.384318   6.707791   8.495142   8.087715   7.231021
    39  H    9.093020   7.559898   9.116038   9.028372   7.458764
    40  H   10.010246   8.347871  10.200417   9.840702   8.801569
    41  H   10.955122   9.389414  10.576514  10.400866   8.645338
    42  H   10.376405   8.721612  10.046957   9.600669   8.445503
    43  H    7.296538   5.890875   6.761213   6.782892   4.882498
    44  H   11.157023   9.728873  10.179945  10.033606   8.032651
    45  H   10.251143   9.106523   8.788837   8.898870   6.411651
    46  O    7.824169   7.372609   5.725193   6.459291   3.247005
    47  H    8.530124   8.181718   6.387972   7.268312   3.870271
    48  H    7.610129   7.246069   5.372434   6.015401   3.281507
    49  Mn   7.383443   6.534511   5.787533   6.273690   3.189026
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562875   0.000000
    38  H    5.791688   4.517461   0.000000
    39  H    6.987506   5.523530   1.783192   0.000000
    40  H    7.551945   6.163009   1.766979   1.768231   0.000000
    41  H    8.059703   6.000952   3.094054   2.538109   2.487925
    42  H    7.056809   5.097189   2.534298   3.093167   2.488915
    43  H    4.837442   3.110962   2.702753   2.780600   4.045283
    44  H    7.707634   5.211035   4.764366   4.716628   4.990924
    45  H    6.996930   4.489432   5.993527   5.963500   6.766298
    46  O    5.906691   4.583766   7.895364   7.953448   9.236108
    47  H    6.863032   5.531848   8.627043   8.532088   9.880751
    48  H    5.627620   4.566081   8.316489   8.554017   9.747989
    49  Mn   5.065864   3.277179   5.887468   5.907225   7.195689
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759831   0.000000
    43  H    3.860149   3.799287   0.000000
    44  H    2.839663   2.915677   4.226146   0.000000
    45  H    4.924949   4.956384   4.251018   2.554997   0.000000
    46  O    8.198426   8.136441   5.308716   6.636542   4.325458
    47  H    8.706739   8.792324   5.993166   7.086636   4.685514
    48  H    8.805920   8.572014   5.830895   7.161938   4.855911
    49  Mn   6.265255   6.240480   3.276811   5.089332   3.263915
                   46         47         48         49
    46  O    0.000000
    47  H    0.977791   0.000000
    48  H    0.978738   1.615811   0.000000
    49  Mn   2.050536   2.742813   2.704365   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.370255   -2.796008   -2.084780
      2          6           0        3.906118   -3.267754   -0.679080
      3          6           0        2.558339   -2.724848   -0.295182
      4          6           0        2.181129   -1.720054    0.579280
      5          7           0        1.356135   -3.166375   -0.870243
      6          6           0        0.314543   -2.448180   -0.360603
      7          7           0        0.782912   -1.549276    0.531219
      8          6           0        2.873363    4.038037   -2.083959
      9          6           0        2.697635    4.118095   -0.542580
     10          6           0        1.582911    3.247018   -0.033593
     11          6           0        1.581097    1.957410    0.470210
     12          7           0        0.231271    3.625086   -0.050914
     13          6           0       -0.537359    2.600197    0.419467
     14          7           0        0.258781    1.560209    0.749535
     15          6           0       -4.254676   -0.026439   -3.117950
     16          6           0       -4.911466   -0.383240   -1.768252
     17          6           0       -3.931925   -0.446082   -0.626349
     18          6           0       -2.572967   -0.184169   -0.542967
     19          7           0       -4.304545   -0.819472    0.675450
     20          6           0       -3.212316   -0.781196    1.491708
     21          7           0       -2.129189   -0.394441    0.780591
     22          1           0        5.362430   -3.204548   -2.302860
     23          1           0        4.434235   -1.702821   -2.134978
     24          1           0        3.691004   -3.137144   -2.876338
     25          1           0        4.635052   -2.945014    0.072284
     26          1           0        3.890921   -4.365731   -0.644834
     27          1           0        2.812349   -1.126038    1.219380
     28          1           0        1.275898   -3.913315   -1.552201
     29          1           0       -0.717870   -2.588701   -0.635342
     30          1           0        3.093736    3.013137   -2.404621
     31          1           0        3.705624    4.677925   -2.395539
     32          1           0        1.974912    4.378009   -2.613828
     33          1           0        3.629149    3.809670   -0.055143
     34          1           0        2.522811    5.160766   -0.244617
     35          1           0        2.421752    1.301032    0.619848
     36          1           0       -0.118215    4.526585   -0.358884
     37          1           0       -1.611041    2.632395    0.508205
     38          1           0       -3.778140    0.961305   -3.086038
     39          1           0       -3.503270   -0.770633   -3.409478
     40          1           0       -5.015368    0.001033   -3.904183
     41          1           0       -5.425054   -1.351589   -1.856663
     42          1           0       -5.689590    0.358273   -1.535110
     43          1           0       -1.902750    0.135110   -1.323884
     44          1           0       -5.243367   -1.076184    0.963768
     45          1           0       -3.235165   -1.025292    2.542547
     46          8           0        0.947666   -0.105152    3.148238
     47          1           0        1.320428   -0.871628    3.627443
     48          1           0        1.165055    0.736429    3.598140
     49         25           0       -0.260499   -0.186346    1.493414
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2069097      0.1606145      0.1236309
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2127.0120380305 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13200 LenP2D=   52092.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000198    0.000006   -0.000797 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0030 S= 0.6194
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35841879     A.U. after   45 cycles
            NFock= 45  Conv=0.27D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0029 S= 0.6193
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0029,   after     0.7561
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13200 LenP2D=   52092.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000086372    0.000031919   -0.000009275
      3        6           0.000062222   -0.000018736   -0.000189892
      4        6          -0.000341708    0.000209964   -0.000118554
      5        7           0.000081127    0.000209163   -0.000200399
      6        6           0.000089163   -0.000102930    0.000113325
      7        7           0.000523584   -0.000172981    0.000545296
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000018478   -0.000000578   -0.000010657
     10        6          -0.000134782   -0.000011069   -0.000091896
     11        6          -0.000085618    0.000145847   -0.000113627
     12        7          -0.000027792   -0.000267657    0.000044985
     13        6           0.000157831   -0.000038328    0.000037001
     14        7           0.000154865   -0.000218547   -0.000066200
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000047986    0.000010839    0.000017655
     17        6           0.000073715    0.000000848   -0.000082131
     18        6          -0.000183688    0.000110540    0.000195505
     19        7          -0.000153111    0.000119460    0.000101492
     20        6           0.000117346    0.000078645    0.000072089
     21        7           0.000247887   -0.000322431   -0.000385301
     22        1          -0.000012747   -0.000016394   -0.000019149
     23        1           0.000006576   -0.000007975    0.000009102
     24        1          -0.000008314    0.000011055    0.000003616
     25        1          -0.000011859   -0.000027436   -0.000020950
     26        1           0.000015999    0.000009735    0.000014499
     27        1          -0.000059029   -0.000027916    0.000069113
     28        1           0.000062074    0.000022923    0.000004606
     29        1           0.000011599   -0.000022170    0.000046536
     30        1           0.000005513    0.000027683   -0.000033636
     31        1           0.000001093    0.000013863    0.000001546
     32        1           0.000005889    0.000007500    0.000033524
     33        1          -0.000039257   -0.000006260    0.000027840
     34        1          -0.000012220   -0.000025826   -0.000002178
     35        1          -0.000095960    0.000110671   -0.000037485
     36        1          -0.000001872   -0.000015444   -0.000003534
     37        1           0.000015038    0.000016338   -0.000004746
     38        1          -0.000005852   -0.000002922   -0.000008704
     39        1           0.000008431    0.000002778    0.000014701
     40        1          -0.000000639   -0.000015863    0.000005522
     41        1          -0.000031357   -0.000017555    0.000032834
     42        1           0.000030579   -0.000034676   -0.000026712
     43        1           0.000010305   -0.000039525    0.000033018
     44        1          -0.000006559   -0.000011875   -0.000033222
     45        1          -0.000004642   -0.000019067   -0.000009556
     46        8           0.000473519    0.001312379    0.000129518
     47        1          -0.000178183   -0.000198808    0.000246174
     48        1          -0.000064456   -0.000757741    0.000029859
     49       25          -0.000649403   -0.000091447   -0.000364889
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001312379 RMS     0.000184017

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000655615 RMS     0.000102715
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
 DE= -6.72D-05 DEPred=-4.97D-05 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 9.58D-02 DXNew= 2.4000D+00 2.8745D-01
 Trust test= 1.35D+00 RLast= 9.58D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00228   0.00230   0.00230   0.00234   0.00323
     Eigenvalues ---    0.00681   0.00733   0.00935   0.01230   0.01423
     Eigenvalues ---    0.01514   0.01592   0.01777   0.01841   0.01886
     Eigenvalues ---    0.01893   0.01901   0.01912   0.01987   0.02014
     Eigenvalues ---    0.02034   0.02101   0.02141   0.02235   0.02253
     Eigenvalues ---    0.02272   0.02299   0.02699   0.02884   0.03096
     Eigenvalues ---    0.03433   0.04001   0.04008   0.04110   0.04583
     Eigenvalues ---    0.05207   0.05302   0.05320   0.05342   0.05353
     Eigenvalues ---    0.05391   0.05553   0.05559   0.05570   0.05600
     Eigenvalues ---    0.08753   0.09462   0.09471   0.09506   0.10197
     Eigenvalues ---    0.12823   0.12843   0.12927   0.12983   0.13472
     Eigenvalues ---    0.14587   0.15852   0.15949   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16010   0.16022   0.16027
     Eigenvalues ---    0.16127   0.16811   0.17794   0.20542   0.22114
     Eigenvalues ---    0.22664   0.22762   0.22785   0.23181   0.23384
     Eigenvalues ---    0.23572   0.23616   0.24622   0.24756   0.24933
     Eigenvalues ---    0.26043   0.27314   0.27331   0.28196   0.31749
     Eigenvalues ---    0.31895   0.32004   0.33738   0.33748   0.33872
     Eigenvalues ---    0.33879   0.33965   0.33973   0.33979   0.33992
     Eigenvalues ---    0.34072   0.34133   0.34193   0.34199   0.34251
     Eigenvalues ---    0.34273   0.34332   0.36158   0.36219   0.36340
     Eigenvalues ---    0.36344   0.36365   0.36441   0.38974   0.39316
     Eigenvalues ---    0.39962   0.42771   0.42877   0.43143   0.45036
     Eigenvalues ---    0.45115   0.45146   0.45154   0.45242   0.45712
     Eigenvalues ---    0.50270   0.50530   0.51018   0.51552   0.53293
     Eigenvalues ---    0.53419   0.53623   0.572331000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-8.48711798D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18040    0.09066   -0.17571   -0.29997    0.20462
 Iteration  1 RMS(Cart)=  0.01471719 RMS(Int)=  0.00007438
 Iteration  2 RMS(Cart)=  0.00012224 RMS(Int)=  0.00002412
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002412
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00003   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00001   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00002   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00003   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00006   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00003   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00001   0.00000   0.00000   0.00000   5.93903
    R1        2.93605  -0.00003   0.00003  -0.00004  -0.00001   2.93604
    R2        2.06912   0.00002  -0.00004   0.00004   0.00000   2.06912
    R3        2.07153  -0.00001   0.00004  -0.00001   0.00003   2.07156
    R4        2.07381  -0.00001  -0.00005  -0.00005  -0.00010   2.07371
    R5        2.84002   0.00005   0.00002   0.00006   0.00008   2.84010
    R6        2.07014   0.00001  -0.00001   0.00005   0.00005   2.07018
    R7        2.07608  -0.00001  -0.00001  -0.00003  -0.00003   2.07605
    R8        2.61615  -0.00019   0.00006  -0.00024  -0.00018   2.61597
    R9        2.65299   0.00012   0.00019   0.00001   0.00020   2.65318
   R10        2.66343   0.00024  -0.00006   0.00052   0.00046   2.66389
   R11        2.03619  -0.00002   0.00006  -0.00015  -0.00008   2.03611
   R12        2.57755  -0.00017   0.00003  -0.00018  -0.00014   2.57741
   R13        1.91733  -0.00001   0.00002   0.00000   0.00002   1.91735
   R14        2.55130  -0.00005   0.00004  -0.00002   0.00002   2.55132
   R15        2.03627   0.00003   0.00002   0.00002   0.00004   2.03630
   R16        3.71854  -0.00016  -0.00035   0.00014  -0.00021   3.71833
   R17        2.93555   0.00002   0.00003   0.00011   0.00014   2.93570
   R18        2.07165  -0.00004   0.00013  -0.00007   0.00006   2.07171
   R19        2.06940   0.00001  -0.00007   0.00000  -0.00006   2.06934
   R20        2.07316   0.00002  -0.00002   0.00005   0.00002   2.07318
   R21        2.84117   0.00006  -0.00006   0.00012   0.00006   2.84123
   R22        2.07047   0.00002  -0.00006   0.00003  -0.00003   2.07044
   R23        2.07570  -0.00003   0.00002  -0.00007  -0.00005   2.07565
   R24        2.61637  -0.00012   0.00012  -0.00017  -0.00005   2.61632
   R25        2.65247   0.00003  -0.00007   0.00001  -0.00006   2.65241
   R26        2.66197   0.00027  -0.00031   0.00042   0.00011   2.66208
   R27        2.03523   0.00001  -0.00003  -0.00004  -0.00007   2.03516
   R28        2.57894  -0.00004   0.00006  -0.00008  -0.00002   2.57892
   R29        1.91757  -0.00002  -0.00004  -0.00001  -0.00005   1.91752
   R30        2.55243  -0.00008  -0.00011  -0.00009  -0.00020   2.55223
   R31        2.03679   0.00002  -0.00006  -0.00003  -0.00009   2.03670
   R32        3.71919  -0.00028   0.00128  -0.00234  -0.00106   3.71813
   R33        2.91555  -0.00003   0.00018  -0.00010   0.00009   2.91564
   R34        2.07332   0.00000   0.00002   0.00001   0.00002   2.07334
   R35        2.07304   0.00000  -0.00001   0.00000  -0.00001   2.07303
   R36        2.06799   0.00000  -0.00002   0.00000  -0.00002   2.06797
   R37        2.84552   0.00002  -0.00006   0.00000  -0.00006   2.84546
   R38        2.07809   0.00000   0.00000   0.00001   0.00001   2.07810
   R39        2.07842   0.00000  -0.00003   0.00003   0.00000   2.07842
   R40        2.62006   0.00004  -0.00002   0.00013   0.00011   2.62017
   R41        2.65434  -0.00007  -0.00008  -0.00024  -0.00032   2.65402
   R42        2.66777   0.00019  -0.00038   0.00036  -0.00003   2.66774
   R43        2.03614   0.00001  -0.00003   0.00001  -0.00001   2.03613
   R44        2.57773  -0.00009   0.00021  -0.00013   0.00008   2.57781
   R45        1.91825   0.00001  -0.00001   0.00002   0.00001   1.91826
   R46        2.55528  -0.00008   0.00009  -0.00006   0.00003   2.55531
   R47        2.03913   0.00001  -0.00002   0.00003   0.00001   2.03913
   R48        3.79991   0.00008  -0.00170   0.00009  -0.00161   3.79830
   R49        1.84776   0.00009  -0.00007   0.00018   0.00011   1.84787
   R50        1.84955  -0.00066   0.00057  -0.00091  -0.00034   1.84920
   R51        3.87495  -0.00045   0.00705  -0.00438   0.00266   3.87761
    A1        1.91517  -0.00004   0.00010  -0.00024  -0.00014   1.91503
    A2        1.94084   0.00001  -0.00014  -0.00001  -0.00015   1.94069
    A3        1.95336   0.00002  -0.00014   0.00004  -0.00011   1.95326
    A4        1.88608   0.00001  -0.00004   0.00007   0.00003   1.88611
    A5        1.87677   0.00001   0.00021   0.00023   0.00044   1.87721
    A6        1.88924  -0.00001   0.00003  -0.00009  -0.00005   1.88919
    A7        1.97070   0.00003   0.00034   0.00009   0.00042   1.97112
    A8        1.90956   0.00000  -0.00021   0.00003  -0.00018   1.90938
    A9        1.91324  -0.00001  -0.00005  -0.00002  -0.00007   1.91317
   A10        1.89137   0.00000   0.00008   0.00019   0.00027   1.89164
   A11        1.91842  -0.00002  -0.00018  -0.00029  -0.00047   1.91795
   A12        1.85695   0.00000   0.00000   0.00000   0.00000   1.85695
   A13        2.30217  -0.00006   0.00022  -0.00033  -0.00012   2.30205
   A14        2.15282   0.00006  -0.00017   0.00032   0.00015   2.15297
   A15        1.82727   0.00000   0.00001  -0.00004  -0.00003   1.82724
   A16        1.91421  -0.00015  -0.00007  -0.00021  -0.00027   1.91395
   A17        2.23412  -0.00001   0.00077  -0.00037   0.00039   2.23451
   A18        2.13485   0.00016  -0.00070   0.00058  -0.00013   2.13472
   A19        1.91270   0.00018  -0.00002   0.00041   0.00039   1.91309
   A20        2.18288  -0.00003  -0.00028   0.00004  -0.00024   2.18264
   A21        2.18754  -0.00015   0.00031  -0.00045  -0.00014   2.18740
   A22        1.90972  -0.00020  -0.00006  -0.00038  -0.00044   1.90928
   A23        2.17453   0.00006   0.00015  -0.00002   0.00012   2.17465
   A24        2.19893   0.00014  -0.00008   0.00041   0.00032   2.19925
   A25        1.86085   0.00018   0.00013   0.00023   0.00036   1.86122
   A26        2.20593  -0.00041  -0.00122  -0.00128  -0.00253   2.20340
   A27        2.21456   0.00023   0.00130   0.00124   0.00253   2.21709
   A28        1.94030  -0.00004   0.00005  -0.00021  -0.00016   1.94014
   A29        1.91578   0.00000   0.00025  -0.00004   0.00021   1.91599
   A30        1.95048   0.00004  -0.00032   0.00018  -0.00015   1.95033
   A31        1.88629   0.00002  -0.00007   0.00002  -0.00006   1.88624
   A32        1.88922   0.00000  -0.00006   0.00006   0.00000   1.88922
   A33        1.87959  -0.00002   0.00016   0.00000   0.00016   1.87975
   A34        1.97135   0.00000  -0.00066  -0.00037  -0.00104   1.97031
   A35        1.90790  -0.00001   0.00035  -0.00005   0.00031   1.90820
   A36        1.91356  -0.00001  -0.00006  -0.00011  -0.00017   1.91338
   A37        1.89300   0.00003   0.00023   0.00044   0.00068   1.89368
   A38        1.91785   0.00000   0.00004   0.00007   0.00011   1.91796
   A39        1.85652   0.00000   0.00015   0.00005   0.00020   1.85672
   A40        2.29670   0.00009   0.00036   0.00029   0.00064   2.29735
   A41        2.15764   0.00000  -0.00051  -0.00019  -0.00071   2.15693
   A42        1.82773  -0.00008   0.00006  -0.00019  -0.00013   1.82760
   A43        1.91349  -0.00001  -0.00014   0.00002  -0.00012   1.91337
   A44        2.23598  -0.00012   0.00109  -0.00055   0.00053   2.23651
   A45        2.13331   0.00013  -0.00093   0.00056  -0.00036   2.13295
   A46        1.91328   0.00018  -0.00004   0.00035   0.00031   1.91359
   A47        2.18303  -0.00009  -0.00007  -0.00020  -0.00026   2.18276
   A48        2.18685  -0.00009   0.00010  -0.00017  -0.00006   2.18678
   A49        1.90762  -0.00011  -0.00011  -0.00022  -0.00033   1.90729
   A50        2.17365   0.00004   0.00007   0.00001   0.00008   2.17373
   A51        2.20192   0.00007   0.00004   0.00020   0.00025   2.20216
   A52        1.86266   0.00003   0.00024   0.00004   0.00027   1.86293
   A53        2.18078   0.00008  -0.00054  -0.00018  -0.00071   2.18006
   A54        2.23971  -0.00011   0.00029   0.00014   0.00043   2.24014
   A55        1.94728  -0.00001  -0.00007  -0.00003  -0.00010   1.94718
   A56        1.94678   0.00002  -0.00005   0.00011   0.00006   1.94684
   A57        1.91602   0.00000   0.00000  -0.00008  -0.00008   1.91594
   A58        1.89754   0.00000   0.00011   0.00000   0.00010   1.89764
   A59        1.87571   0.00001   0.00001   0.00016   0.00017   1.87588
   A60        1.87783  -0.00001   0.00001  -0.00016  -0.00015   1.87768
   A61        1.97810   0.00011  -0.00055   0.00037  -0.00018   1.97791
   A62        1.90936  -0.00004   0.00014  -0.00015  -0.00001   1.90935
   A63        1.90784  -0.00002  -0.00009  -0.00001  -0.00009   1.90775
   A64        1.90502  -0.00003   0.00035   0.00002   0.00037   1.90539
   A65        1.90457  -0.00004   0.00020  -0.00018   0.00002   1.90459
   A66        1.85491   0.00001  -0.00001  -0.00009  -0.00010   1.85480
   A67        2.31221   0.00009  -0.00124   0.00013  -0.00112   2.31109
   A68        2.14285  -0.00008   0.00125  -0.00014   0.00112   2.14396
   A69        1.82812  -0.00001  -0.00001   0.00001  -0.00001   1.82812
   A70        1.91385  -0.00010   0.00010  -0.00023  -0.00012   1.91372
   A71        2.24218   0.00002   0.00007  -0.00006   0.00001   2.24218
   A72        2.12716   0.00008  -0.00017   0.00029   0.00012   2.12728
   A73        1.91210   0.00011  -0.00003   0.00026   0.00023   1.91233
   A74        2.18440  -0.00002   0.00001   0.00006   0.00008   2.18447
   A75        2.18668  -0.00009   0.00001  -0.00032  -0.00030   2.18638
   A76        1.91209  -0.00004  -0.00012  -0.00015  -0.00027   1.91182
   A77        2.16451   0.00002  -0.00009   0.00011   0.00002   2.16453
   A78        2.20658   0.00002   0.00021   0.00004   0.00025   2.20683
   A79        1.85861   0.00004   0.00007   0.00011   0.00018   1.85878
   A80        2.22569  -0.00030  -0.00060  -0.00087  -0.00147   2.22421
   A81        2.19884   0.00027   0.00054   0.00078   0.00132   2.20017
   A82        1.94344  -0.00011   0.00156   0.00007   0.00145   1.94489
   A83        2.20073  -0.00049  -0.00647  -0.00521  -0.01185   2.18888
   A84        2.13635   0.00061   0.00431   0.00566   0.00979   2.14614
   A85        1.86495   0.00002   0.00001   0.00175   0.00175   1.86670
   A86        1.82116  -0.00019  -0.00011  -0.00109  -0.00128   1.81987
   A87        1.68064   0.00011  -0.00205  -0.00563  -0.00775   1.67288
   A88        1.77527   0.00013  -0.00143  -0.00152  -0.00290   1.77237
   A89        1.68548  -0.00019   0.00008  -0.00143  -0.00139   1.68409
   A90        2.56391   0.00011   0.00315   0.00770   0.01088   2.57479
    D1        3.12262   0.00001   0.00076   0.00021   0.00097   3.12359
    D2        1.01473  -0.00001   0.00059  -0.00012   0.00047   1.01520
    D3       -1.01538   0.00000   0.00073  -0.00012   0.00061  -1.01476
    D4        1.03689   0.00001   0.00084   0.00028   0.00112   1.03801
    D5       -1.07100  -0.00001   0.00066  -0.00005   0.00062  -1.07038
    D6       -3.10110   0.00000   0.00081  -0.00005   0.00076  -3.10034
    D7       -1.07851   0.00001   0.00100   0.00037   0.00136  -1.07715
    D8        3.09678  -0.00001   0.00082   0.00004   0.00086   3.09764
    D9        1.06667  -0.00001   0.00097   0.00004   0.00101   1.06768
   D10       -1.82513   0.00001   0.00502   0.00968   0.01470  -1.81042
   D11        1.26272   0.00000   0.00669   0.00814   0.01483   1.27755
   D12        0.29310   0.00003   0.00503   0.00991   0.01494   0.30803
   D13       -2.90224   0.00002   0.00670   0.00836   0.01506  -2.88718
   D14        2.31576   0.00002   0.00497   0.00986   0.01484   2.33060
   D15       -0.87958   0.00001   0.00665   0.00831   0.01496  -0.86462
   D16        3.08934   0.00007   0.00084   0.00021   0.00106   3.09040
   D17       -0.04984  -0.00001   0.00192   0.00058   0.00251  -0.04733
   D18       -0.00584   0.00008  -0.00060   0.00154   0.00095  -0.00490
   D19        3.13816   0.00000   0.00048   0.00191   0.00240   3.14056
   D20       -3.09585  -0.00003  -0.00102   0.00010  -0.00092  -3.09677
   D21        0.05755  -0.00001  -0.00141   0.00039  -0.00102   0.05653
   D22        0.00439  -0.00004   0.00028  -0.00110  -0.00083   0.00357
   D23       -3.12539  -0.00002  -0.00012  -0.00081  -0.00093  -3.12632
   D24        0.00524  -0.00008   0.00071  -0.00144  -0.00073   0.00451
   D25       -3.07450  -0.00015  -0.00254  -0.00478  -0.00729  -3.08179
   D26       -3.13860  -0.00001  -0.00030  -0.00178  -0.00209  -3.14069
   D27        0.06484  -0.00007  -0.00354  -0.00512  -0.00865   0.05620
   D28       -0.00128  -0.00001   0.00016   0.00024   0.00040  -0.00087
   D29       -3.14111   0.00003  -0.00074   0.00040  -0.00034  -3.14145
   D30        3.12847  -0.00003   0.00055  -0.00004   0.00050   3.12897
   D31       -0.01136   0.00001  -0.00035   0.00011  -0.00024  -0.01160
   D32       -0.00237   0.00005  -0.00052   0.00071   0.00019  -0.00217
   D33        3.07697   0.00009   0.00260   0.00396   0.00659   3.08356
   D34        3.13743   0.00002   0.00040   0.00056   0.00095   3.13838
   D35       -0.06642   0.00005   0.00352   0.00380   0.00734  -0.05907
   D36        1.15193  -0.00003   0.00274  -0.00198   0.00082   1.15275
   D37        3.02371   0.00005   0.00115  -0.00346  -0.00226   3.02145
   D38       -0.57318   0.00013   0.00355   0.00108   0.00453  -0.56865
   D39       -1.91554  -0.00009  -0.00106  -0.00592  -0.00692  -1.92246
   D40       -0.04376  -0.00002  -0.00265  -0.00740  -0.01001  -0.05376
   D41        2.64254   0.00006  -0.00026  -0.00286  -0.00322   2.63932
   D42       -1.04037  -0.00002   0.00006  -0.00092  -0.00086  -1.04123
   D43        1.06886   0.00001   0.00016  -0.00063  -0.00047   1.06839
   D44        3.09767  -0.00001   0.00051  -0.00066  -0.00015   3.09752
   D45       -3.12642  -0.00001  -0.00005  -0.00078  -0.00082  -3.12724
   D46       -1.01719   0.00001   0.00006  -0.00049  -0.00043  -1.01763
   D47        1.01162   0.00000   0.00041  -0.00052  -0.00011   1.01151
   D48        1.07262  -0.00002  -0.00021  -0.00086  -0.00107   1.07156
   D49       -3.10133   0.00001  -0.00011  -0.00057  -0.00068  -3.10201
   D50       -1.07252   0.00000   0.00025  -0.00061  -0.00036  -1.07288
   D51        1.64982   0.00003  -0.00240  -0.00187  -0.00427   1.64554
   D52       -1.43297   0.00005   0.00018   0.00043   0.00062  -1.43236
   D53       -0.46786   0.00002  -0.00258  -0.00189  -0.00446  -0.47233
   D54        2.73253   0.00004   0.00000   0.00042   0.00043   2.73296
   D55       -2.49062   0.00001  -0.00291  -0.00223  -0.00515  -2.49576
   D56        0.70978   0.00003  -0.00033   0.00008  -0.00026   0.70952
   D57       -3.08867   0.00002   0.00123   0.00233   0.00357  -3.08510
   D58        0.02254   0.00004   0.00197   0.00330   0.00528   0.02782
   D59        0.00230   0.00001  -0.00101   0.00034  -0.00066   0.00164
   D60        3.11352   0.00002  -0.00027   0.00131   0.00104   3.11456
   D61        3.09326   0.00002  -0.00077  -0.00026  -0.00102   3.09224
   D62       -0.05707  -0.00001  -0.00115  -0.00170  -0.00285  -0.05992
   D63       -0.00287   0.00002   0.00122   0.00151   0.00273  -0.00015
   D64        3.12998   0.00000   0.00084   0.00007   0.00090   3.13089
   D65       -0.00093  -0.00004   0.00045  -0.00206  -0.00162  -0.00255
   D66       -3.13410  -0.00002   0.00116  -0.00168  -0.00052  -3.13463
   D67       -3.11427  -0.00005  -0.00028  -0.00294  -0.00322  -3.11749
   D68        0.03574  -0.00003   0.00043  -0.00256  -0.00213   0.03362
   D69        0.00241  -0.00005  -0.00099  -0.00288  -0.00387  -0.00146
   D70       -3.14018  -0.00001  -0.00049  -0.00069  -0.00118  -3.14135
   D71       -3.13042  -0.00003  -0.00060  -0.00144  -0.00204  -3.13246
   D72        0.01018   0.00001  -0.00011   0.00076   0.00065   0.01083
   D73       -0.00091   0.00006   0.00033   0.00300   0.00333   0.00242
   D74        3.13189   0.00004  -0.00041   0.00259   0.00218   3.13406
   D75       -3.14148   0.00002  -0.00018   0.00076   0.00058  -3.14090
   D76       -0.00869   0.00000  -0.00092   0.00035  -0.00057  -0.00926
   D77       -0.76572  -0.00022  -0.00836  -0.00987  -0.01821  -0.78393
   D78       -2.66985  -0.00007  -0.00761  -0.00864  -0.01623  -2.68609
   D79        0.95584  -0.00016  -0.01055  -0.01600  -0.02658   0.92926
   D80        2.38615  -0.00020  -0.00749  -0.00940  -0.01687   2.36928
   D81        0.48202  -0.00005  -0.00674  -0.00817  -0.01489   0.46712
   D82       -2.17547  -0.00014  -0.00968  -0.01553  -0.02524  -2.20071
   D83       -1.06639   0.00000   0.00002   0.00057   0.00059  -1.06580
   D84        3.08660  -0.00001  -0.00015   0.00039   0.00024   3.08684
   D85        1.06212   0.00001  -0.00016   0.00058   0.00042   1.06254
   D86        1.05961   0.00001   0.00007   0.00062   0.00069   1.06030
   D87       -1.07058  -0.00001  -0.00010   0.00044   0.00034  -1.07024
   D88       -3.09506   0.00001  -0.00011   0.00063   0.00052  -3.09454
   D89        3.13936   0.00000   0.00006   0.00044   0.00050   3.13986
   D90        1.00917  -0.00001  -0.00012   0.00026   0.00014   1.00931
   D91       -1.01531   0.00000  -0.00013   0.00046   0.00032  -1.01498
   D92        0.06279  -0.00004  -0.00358  -0.00758  -0.01116   0.05163
   D93       -3.08410  -0.00004  -0.00397  -0.00836  -0.01233  -3.09643
   D94        2.19540  -0.00004  -0.00352  -0.00750  -0.01102   2.18437
   D95       -0.95149  -0.00004  -0.00391  -0.00828  -0.01219  -0.96368
   D96       -2.06755  -0.00006  -0.00324  -0.00769  -0.01093  -2.07848
   D97        1.06875  -0.00006  -0.00363  -0.00847  -0.01210   1.05665
   D98        3.13748   0.00001  -0.00083   0.00129   0.00046   3.13794
   D99       -0.00124  -0.00001   0.00074  -0.00100  -0.00027  -0.00151
   D100       0.00049   0.00001  -0.00049   0.00197   0.00147   0.00196
   D101      -3.13824  -0.00001   0.00108  -0.00032   0.00075  -3.13749
   D102      -3.13879   0.00000   0.00101  -0.00078   0.00024  -3.13855
   D103       0.00060   0.00000   0.00026   0.00007   0.00034   0.00094
   D104      -0.00123   0.00000   0.00071  -0.00137  -0.00066  -0.00189
   D105       3.13816   0.00000  -0.00004  -0.00052  -0.00056   3.13760
   D106       0.00042  -0.00001   0.00010  -0.00187  -0.00176  -0.00134
   D107       3.13226   0.00002   0.00063   0.00063   0.00125   3.13352
   D108       3.13937   0.00001  -0.00134   0.00025  -0.00109   3.13828
   D109      -0.01197   0.00004  -0.00081   0.00274   0.00192  -0.01005
   D110       0.00156  -0.00001  -0.00068   0.00025  -0.00043   0.00113
   D111       3.14137   0.00000  -0.00053   0.00071   0.00017   3.14154
   D112      -3.13783  -0.00001   0.00007  -0.00060  -0.00053  -3.13836
   D113       0.00198   0.00000   0.00021  -0.00014   0.00007   0.00205
   D114      -0.00120   0.00001   0.00035   0.00097   0.00132   0.00011
   D115      -3.13324  -0.00002  -0.00015  -0.00146  -0.00162  -3.13486
   D116      -3.14096   0.00000   0.00020   0.00050   0.00070  -3.14026
   D117       0.01019  -0.00003  -0.00029  -0.00193  -0.00224   0.00795
   D118      -1.11317  -0.00001   0.00373   0.00150   0.00521  -1.10796
   D119       0.82446   0.00000   0.00317   0.00250   0.00567   0.83013
   D120       2.95635  -0.00003   0.00450   0.00571   0.01022   2.96657
   D121       2.01687   0.00003   0.00434   0.00444   0.00877   2.02564
   D122      -2.32869   0.00004   0.00378   0.00545   0.00923  -2.31946
   D123      -0.19680   0.00001   0.00512   0.00866   0.01378  -0.18302
   D124      -0.78174   0.00017  -0.01129   0.01814   0.00680  -0.77494
   D125      -2.66386   0.00016  -0.01103   0.01746   0.00642  -2.65744
   D126       1.46498   0.00011  -0.01194   0.01463   0.00275   1.46774
   D127       2.44522   0.00001   0.00608   0.00985   0.01588   2.46110
   D128       0.56310   0.00000   0.00635   0.00917   0.01550   0.57860
   D129      -1.59124  -0.00004   0.00543   0.00634   0.01183  -1.57941
         Item               Value     Threshold  Converged?
 Maximum Force            0.000656     0.000450     NO 
 RMS     Force            0.000104     0.000300     YES
 Maximum Displacement     0.066513     0.001800     NO 
 RMS     Displacement     0.014761     0.001200     NO 
 Predicted change in Energy=-2.521044D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.948379   -3.335979    0.342492
      3          6           0       -2.601164   -2.752860    0.020405
      4          6           0       -2.218729   -1.710295   -0.806103
      5          7           0       -1.407941   -3.190373    0.617085
      6          6           0       -0.366267   -2.434735    0.165235
      7          7           0       -0.826117   -1.514395   -0.708998
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.889874    4.093377    0.439301
     10          6           0       -1.742182    3.254452   -0.050145
     11          6           0       -1.699522    1.982380   -0.594981
     12          7           0       -0.398066    3.648073    0.041995
     13          6           0        0.405374    2.650315   -0.428515
     14          7           0       -0.360380    1.611331   -0.826265
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.756082   -0.295050    1.809035
     17          6           0        3.818666   -0.344552    0.631711
     18          6           0        2.456982   -0.113258    0.510076
     19          7           0        4.244389   -0.664287   -0.667906
     20          6           0        3.179706   -0.625949   -1.519846
     21          7           0        2.063473   -0.291210   -0.833949
     22          1           0       -5.463983   -3.345195    1.912173
     23          1           0       -4.568959   -1.817546    1.810941
     24          1           0       -3.816568   -3.249044    2.548350
     25          1           0       -4.657356   -3.014069   -0.428113
     26          1           0       -3.904584   -4.432203    0.285105
     27          1           0       -2.842408   -1.105142   -1.443082
     28          1           0       -1.333154   -3.958898    1.275280
     29          1           0        0.659937   -2.564358    0.467312
     30          1           0       -3.352245    2.916020    2.240678
     31          1           0       -3.984194    4.573093    2.265801
     32          1           0       -2.260767    4.284464    2.548220
     33          1           0       -3.795083    3.792475   -0.099640
     34          1           0       -2.715709    5.148252    0.187596
     35          1           0       -2.522999    1.321062   -0.805675
     36          1           0       -0.075612    4.542811    0.395684
     37          1           0        1.481313    2.699359   -0.467929
     38          1           0        3.553474    0.996772    3.118088
     39          1           0        3.297854   -0.747163    3.388980
     40          1           0        4.777720    0.036810    3.956114
     41          1           0        5.282959   -1.256741    1.891817
     42          1           0        5.529072    0.464789    1.622480
     43          1           0        1.752948    0.163462    1.277350
     44          1           0        5.198733   -0.887598   -0.932073
     45          1           0        3.244403   -0.833968   -2.576689
     46          8           0       -0.960525   -0.005381   -3.279967
     47          1           0       -1.304724   -0.774399   -3.776280
     48          1           0       -1.182153    0.836688   -3.726481
     49         25           0        0.215195   -0.103193   -1.601100
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553688   0.000000
     3  C    2.548087   1.502916   0.000000
     4  C    3.606542   2.637008   1.384310   0.000000
     5  N    3.278598   2.559380   1.404004   2.207595   0.000000
     6  C    4.425701   3.697998   2.262066   2.213578   1.363907
     7  N    4.610192   3.764615   2.283992   1.409672   2.214931
     8  C    6.996060   7.514004   7.004399   6.373101   7.472825
     9  C    7.294960   7.505008   6.865113   5.973615   7.435103
    10  C    6.974444   6.960981   6.068824   5.044530   6.487888
    11  C    6.088242   5.849886   4.859440   3.734970   5.320856
    12  N    7.904502   7.840409   6.769494   5.722429   6.936492
    13  C    7.707869   7.442133   6.199605   5.103275   6.204437
    14  N    6.628475   6.222186   4.978365   3.806187   5.122207
    15  C    9.117422   9.109829   7.848686   7.603998   6.812312
    16  C    9.594121   9.336254   7.960471   7.582206   6.913669
    17  C    8.751329   8.328222   6.883885   6.354739   5.951162
    18  C    7.574691   7.172354   5.726440   5.113231   4.941429
    19  N    9.319954   8.676421   7.190098   6.548674   6.323064
    20  C    8.627259   7.849978   6.349376   5.552327   5.673557
    21  N    7.498291   6.840833   5.343078   4.511300   4.749880
    22  H    1.094932   2.181981   3.482152   4.538017   4.260599
    23  H    1.096222   2.201613   2.820114   3.519091   3.647189
    24  H    1.097361   2.211502   2.848493   4.021592   3.087833
    25  H    2.178237   1.095494   2.120689   2.790986   3.417926
    26  H    2.183333   1.098598   2.142233   3.382547   2.808127
    27  H    4.005715   3.063998   2.216972   1.077463   3.263461
    28  H    3.345785   2.845615   2.153391   3.189454   1.014616
    29  H    5.301645   4.674136   3.296974   3.261553   2.165743
    30  H    5.951864   6.560944   6.134324   5.654249   6.610932
    31  H    7.515061   8.139645   7.786151   7.213489   8.344265
    32  H    7.568417   8.110760   7.485295   6.869526   7.767225
    33  H    6.981072   7.143797   6.654416   5.767534   7.414331
    34  H    8.390460   8.574709   7.903710   6.947956   8.451472
    35  H    5.307677   5.003802   4.157566   3.046589   4.860108
    36  H    8.756145   8.779322   7.729557   6.718525   7.850240
    37  H    8.472984   8.158654   6.828746   5.766257   6.649360
    38  H    9.033438   9.096948   7.844421   7.486375   6.957215
    39  H    8.234545   8.275926   7.082975   6.997074   5.983075
    40  H    9.959822  10.028897   8.815894   8.641839   7.734741
    41  H    9.898022   9.588599   8.240142   7.984974   7.080396
    42  H   10.558053  10.291077   8.889356   8.405797   7.905262
    43  H    6.959528   6.754641   5.389168   4.860654   4.655682
    44  H   10.237449   9.554514   8.076188   7.464010   7.165947
    45  H    9.084346   8.155844   6.678151   5.809366   6.115320
    46  O    6.780429   5.756941   4.597042   3.257271   5.052858
    47  H    6.710456   5.524028   4.473240   3.245498   5.014902
    48  H    7.398932   6.451333   5.379368   4.011261   5.927459
    49  Mn   6.405184   5.618168   4.193077   3.023042   4.133473
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350101   0.000000
     8  C    7.191392   6.510519   0.000000
     9  C    7.004281   6.084800   1.553505   0.000000
    10  C    5.857165   4.900527   2.547738   1.503512   0.000000
    11  C    4.676153   3.606005   3.536398   2.634954   1.384497
    12  N    6.084140   5.234338   3.357394   2.562276   1.403594
    13  C    5.177423   4.352017   4.466534   3.700567   2.262774
    14  N    4.165784   3.162407   4.579732   3.763051   2.282890
    15  C    5.860170   6.396579   8.270311   8.487232   7.360689
    16  C    5.789541   6.244056   8.960648   8.921609   7.634327
    17  C    4.701078   4.973936   8.280544   8.045915   6.658889
    18  C    3.671363   3.772011   7.063930   6.803650   5.411866
    19  N    5.008668   5.141439   9.092792   8.646328   7.181726
    20  C    4.322630   4.182514   8.542298   7.934109   6.437586
    21  N    3.390679   3.140306   7.270475   6.736573   5.260141
    22  H    5.465111   5.633132   7.663598   8.007980   7.826738
    23  H    4.555424   4.522263   5.950496   6.296009   6.097497
    24  H    4.271641   4.749961   7.259354   7.695323   7.304158
    25  H    4.370484   4.123871   7.525292   7.375106   6.923544
    26  H    4.064964   4.356467   8.588722   8.587137   7.992061
    27  H    3.238175   2.184444   6.108736   5.529034   4.707105
    28  H    2.118996   3.189051   8.144599   8.243869   7.345508
    29  H    1.077565   2.166675   7.688919   7.545023   6.316366
    30  H    6.469476   5.891561   1.096302   2.201117   2.820409
    31  H    8.161583   7.475319   1.095046   2.182605   3.482676
    32  H    7.376679   6.804003   1.097079   2.209034   2.842772
    33  H    7.113725   6.111378   2.177312   1.095629   2.122809
    34  H    7.938644   6.983215   2.183171   1.098385   2.142604
    35  H    4.438487   3.305839   3.872510   3.061093   2.217769
    36  H    6.987399   6.202687   3.486230   2.850257   2.153158
    37  H    5.493029   4.810204   5.364957   4.676925   3.297513
    38  H    5.988235   6.335090   7.399774   7.634239   6.571058
    39  H    5.163935   5.864231   8.090657   8.391627   7.296744
    40  H    6.851270   7.454696   9.047290   9.360326   8.301353
    41  H    6.023496   6.644654   9.897528   9.875665   8.571738
    42  H    6.729474   7.052757   9.343323   9.243658   7.965615
    43  H    3.532492   3.662288   6.221216   6.140225   4.851021
    44  H    5.879366   6.061473  10.061923   9.597726   8.130848
    45  H    4.808070   4.529942   9.177634   8.426404   6.925651
    46  O    4.257267   2.984136   6.923159   5.861327   4.655024
    47  H    4.378694   3.191375   7.661032   6.631672   5.505188
    48  H    5.149110   3.841816   6.778111   5.556624   4.435613
    49  Mn   2.982302   1.967655   6.356050   5.604989   4.184564
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207727   0.000000
    13  C    2.214597   1.364704   0.000000
    14  N    1.408713   2.214411   1.350583   0.000000
    15  C    7.130529   6.523102   5.739661   6.140960   0.000000
    16  C    7.255398   6.725763   5.710557   6.062778   1.542888
    17  C    6.113084   5.836921   4.663033   4.838967   2.547078
    18  C    4.784285   4.745314   3.567546   3.563361   3.077752
    19  N    6.506939   6.375955   5.077591   5.138815   3.876147
    20  C    5.609423   5.788528   4.429653   4.244842   4.785741
    21  N    4.403005   4.726987   3.400917   3.081361   4.454105
    22  H    6.988565   8.835547   8.710587   7.623185  10.161337
    23  H    5.334938   7.099190   7.051307   6.035245   8.908009
    24  H    6.459893   8.095567   7.841490   6.852482   8.534354
    25  H    5.808712   7.921281   7.597137   6.325887   9.883417
    26  H    6.839863   8.811676   8.321482   7.093717   9.548164
    27  H    3.399744   5.547371   5.067632   3.730972   8.350840
    28  H    6.239463   7.762822   7.043231   6.032432   6.944476
    29  H    5.231476   6.316214   5.297181   4.488960   5.028309
    30  H    3.412351   3.754635   4.616806   4.478796   7.997004
    31  H    4.485041   4.319872   5.497702   5.609361   9.274273
    32  H    3.936279   3.186818   4.317372   4.705769   7.638156
    33  H    2.813037   3.403034   4.365378   4.133105   9.287123
    34  H    3.415816   2.764635   4.044804   4.368672   8.988080
    35  H    1.076962   3.263260   3.237983   2.182109   7.774424
    36  H    3.189719   1.014706   2.119479   3.188704   6.709663
    37  H    3.263114   2.166136   1.077776   2.168880   5.177967
    38  H    6.507863   5.666252   5.022264   5.590515   1.097164
    39  H    6.949541   6.646821   5.872186   6.059163   1.097003
    40  H    8.151833   7.426325   6.721070   7.193771   1.094322
    41  H    8.088950   7.730012   6.666323   6.889200   2.171826
    42  H    7.711860   6.911019   5.935940   6.480475   2.170769
    43  H    4.328238   4.277321   3.303085   3.314766   2.959529
    44  H    7.479060   7.269476   5.978853   6.095866   4.330282
    45  H    6.025063   6.341434   4.981462   4.694458   5.837664
    46  O    3.421471   4.969861   4.129065   2.999097   8.143468
    47  H    4.228045   5.912657   5.085335   3.909742   8.782246
    48  H    3.374400   4.766560   4.084858   3.112336   8.671300
    49  Mn   3.004669   4.140996   2.998822   1.967549   6.098586
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505752   0.000000
    18  C    2.646923   1.386534   0.000000
    19  N    2.556052   1.404448   2.210452   0.000000
    20  C    3.698094   2.262002   2.214896   1.364120   0.000000
    21  N    3.772999   2.287293   1.411708   2.218818   1.352213
    22  H   10.666009   9.839259   8.669082  10.396950   9.689500
    23  H    9.448512   8.597241   7.345794   9.227664   8.517972
    24  H    9.097417   8.390851   7.303776   9.055623   8.507567
    25  H   10.050408   8.949441   7.740072   9.209779   8.265261
    26  H    9.718309   8.745148   7.692426   9.028354   8.242122
    27  H    8.304791   7.018061   5.734300   7.142685   6.041636
    28  H    7.126533   6.326052   5.453405   6.763093   6.267949
    29  H    4.871179   3.864213   3.039588   4.212753   3.749061
    30  H    8.731681   8.040030   6.776328   8.887481   8.327873
    31  H   10.014982   9.366863   8.156789  10.185596   9.627181
    32  H    8.411570   7.877836   6.763959   8.783545   8.382127
    33  H    9.668160   8.695921   7.396946   9.209710   8.377775
    34  H    9.385427   8.547876   7.385405   9.108263   8.426901
    35  H    7.901489   6.712456   5.346838   7.053944   6.068091
    36  H    6.981957   6.253594   5.301518   6.848906   6.401752
    37  H    4.987501   3.992221   3.133566   4.357602   3.879270
    38  H    2.197428   2.837525   3.039110   4.191686   4.927814
    39  H    2.197057   2.834762   3.065451   4.166668   4.911744
    40  H    2.172682   3.480930   4.157345   4.707179   5.742737
    41  H    1.099683   2.136377   3.347074   2.825210   4.057218
    42  H    1.099851   2.135917   3.318029   2.858512   4.072277
    43  H    3.084110   2.223088   1.077473   3.267487   3.237763
    44  H    2.839142   2.155204   3.193211   1.015098   2.119058
    45  H    4.670137   3.295928   3.266125   2.161531   1.079063
    46  O    7.659076   6.185219   5.104451   5.860730   4.541436
    47  H    8.255840   6.772318   5.741114   6.361350   5.022315
    48  H    8.196670   6.737757   5.665167   6.407431   5.102387
    49  Mn   5.682031   4.246022   3.079411   4.173737   3.011345
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.574999   0.000000
    23  H    7.301664   1.773423   0.000000
    24  H    7.400244   1.768599   1.777373   0.000000
    25  H    7.262796   2.497445   2.540245   3.101850   0.000000
    26  H    7.349681   2.502132   3.099355   2.555365   1.756829
    27  H    5.010109   4.811261   3.751955   4.634311   2.822800
    28  H    5.425667   4.224454   3.916983   2.879574   3.852865
    29  H    2.971598   6.340325   5.450175   4.983835   5.410880
    30  H    7.004974   6.615903   4.906293   6.190176   6.632625
    31  H    8.357283   8.063133   6.433437   7.829033   8.079316
    32  H    7.146671   8.299207   6.565505   7.692481   8.238372
    33  H    7.179023   7.601246   5.976749   7.522985   6.868802
    34  H    7.312447   9.092074   7.388647   8.792021   8.412643
    35  H    4.861681   6.148987   4.569845   5.814523   4.846792
    36  H    5.427287   9.672379   7.915002   8.907398   8.875666
    37  H    3.068612   9.509924   7.886790   8.517569   8.386185
    38  H    4.415609  10.080746   8.694994   8.524616   9.802046
    39  H    4.423203   9.257457   8.094607   7.588219   9.110128
    40  H    5.515382  10.977620   9.767333   9.308084  10.842046
    41  H    4.327487  10.948005   9.868197   9.338185  10.357612
    42  H    4.314621  11.638177  10.354457  10.099048  10.957677
    43  H    2.181911   8.049706   6.646474   6.654333   7.355087
    44  H    3.192986  11.305885  10.188068   9.948137  10.095462
    45  H    2.174011  10.113957   9.014840   9.052952   8.473902
    46  O    3.899906   7.641585   6.497852   7.255868   5.554443
    47  H    4.498392   7.501129   6.554420   7.241145   5.240848
    48  H    4.491434   8.222934   7.012735   7.937686   6.146918
    49  Mn   2.009975   7.423391   6.121206   6.585548   5.795762
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.896689   0.000000
    28  H    2.795839   4.220340   0.000000
    29  H    4.935270   4.247980   2.563195   0.000000
    30  H    7.624023   5.477205   7.230023   7.019756   0.000000
    31  H    9.220892   6.877634   8.989106   8.703201   1.773663
    32  H    9.154458   6.731765   8.392489   7.730915   1.777229
    33  H    8.234400   5.167115   8.248350   7.783184   2.537985
    34  H    9.654431   6.463753   9.275489   8.423631   3.098900
    35  H    6.016530   2.528790   5.798628   5.181511   3.537203
    36  H    9.758285   6.552526   8.639107   7.145489   4.097167
    37  H    8.968507   5.841208   7.435885   5.408886   5.544977
    38  H    9.649984   8.132012   7.199565   5.299134   7.220964
    39  H    8.665372   7.821751   6.019070   4.335545   7.678627
    40  H   10.432199   9.408598   7.777875   5.991156   8.793685
    41  H    9.852716   8.784425   7.173194   5.011129   9.596894
    42  H   10.712747   9.052294   8.171885   5.849668   9.234094
    43  H    7.356110   5.488844   5.149552   3.048251   5.879419
    44  H    9.844599   8.060298   7.547903   5.036911   9.881958
    45  H    8.499716   6.197408   6.749584   4.351972   8.988059
    46  O    6.401092   2.850457   6.043131   4.818336   6.688231
    47  H    6.052574   2.813836   5.971608   5.007186   7.349512
    48  H    7.160005   3.426523   6.930950   5.705112   6.681311
    49  Mn   6.266632   3.221461   5.053456   3.245528   6.049921
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770104   0.000000
    33  H    2.498087   3.099571   0.000000
    34  H    2.501759   2.554534   1.756611   0.000000
    35  H    4.705822   4.483205   2.867850   3.958675   0.000000
    36  H    4.333044   3.078158   3.826593   2.716610   4.220501
    37  H    6.391864   5.060916   5.401008   4.903242   4.248327
    38  H    8.386472   6.703661   8.495353   8.070020   7.240483
    39  H    9.088172   7.544694   9.115291   9.009312   7.466928
    40  H   10.010303   8.340565  10.200348   9.822425   8.810472
    41  H   10.954768   9.383156  10.576924  10.387828   8.651849
    42  H   10.382401   8.725165  10.048833   9.590105   8.453696
    43  H    7.303197   5.891322   6.771003   6.782668   4.895176
    44  H   11.152206   9.721461  10.172745  10.016163   8.032390
    45  H   10.243956   9.097799   8.780325   8.885447   6.406525
    46  O    7.801316   7.352629   5.707267   6.454811   3.212926
    47  H    8.501881   8.155085   6.369922   7.265052   3.834012
    48  H    7.597341   7.240334   5.358922   6.021742   3.250168
    49  Mn   7.379394   6.526774   5.789036   6.274337   3.187305
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562842   0.000000
    38  H    5.758137   4.477966   0.000000
    39  H    6.951541   5.482160   1.783264   0.000000
    40  H    7.519011   6.125979   1.767085   1.768123   0.000000
    41  H    8.036635   5.972574   3.094055   2.538072   2.487943
    42  H    7.039018   5.074196   2.534332   3.093167   2.488683
    43  H    4.826973   3.090398   2.706403   2.770371   4.042408
    44  H    7.685766   5.186608   4.760413   4.722771   4.992610
    45  H    6.983356   4.476579   5.989793   5.966540   6.766597
    46  O    5.914349   4.602797   7.894023   7.947257   9.235264
    47  H    6.869405   5.547448   8.618089   8.516186   9.871378
    48  H    5.652612   4.602364   8.324657   8.556216   9.756134
    49  Mn   5.065281   3.277412   5.884281   5.900711   7.191583
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759767   0.000000
    43  H    3.854286   3.803817   0.000000
    44  H    2.849161   2.909263   4.226075   0.000000
    45  H    4.929705   4.953736   4.251226   2.554808   0.000000
    46  O    8.203313   8.146773   5.306655   6.650366   4.343107
    47  H    8.703881   8.796759   5.980646   7.099104   4.705011
    48  H    8.817334   8.590124   5.840067   7.176182   4.869036
    49  Mn   6.262058   6.241102   3.274334   5.089060   3.265257
                   46         47         48         49
    46  O    0.000000
    47  H    0.977849   0.000000
    48  H    0.978557   1.616510   0.000000
    49  Mn   2.051945   2.737166   2.711679   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.379607   -2.782801   -2.084615
      2          6           0        3.912438   -3.261926   -0.682424
      3          6           0        2.563776   -2.721427   -0.298072
      4          6           0        2.185713   -1.711420    0.569838
      5          7           0        1.361179   -3.172210   -0.865331
      6          6           0        0.318203   -2.455213   -0.357041
      7          7           0        0.786264   -1.547679    0.526176
      8          6           0        2.864571    4.047237   -2.074672
      9          6           0        2.673718    4.138693   -0.535650
     10          6           0        1.564294    3.258549   -0.030603
     11          6           0        1.571212    1.971550    0.479708
     12          7           0        0.208739    3.620950   -0.065461
     13          6           0       -0.553607    2.591157    0.404404
     14          7           0        0.250263    1.561178    0.746471
     15          6           0       -4.252967   -0.034844   -3.111640
     16          6           0       -4.908357   -0.400003   -1.763446
     17          6           0       -3.929328   -0.457966   -0.620890
     18          6           0       -2.570141   -0.196232   -0.539752
     19          7           0       -4.301455   -0.823202    0.683179
     20          6           0       -3.208782   -0.781422    1.498742
     21          7           0       -2.125610   -0.400597    0.784464
     22          1           0        5.371869   -3.191000   -2.302941
     23          1           0        4.444645   -1.689389   -2.128448
     24          1           0        3.701334   -3.118713   -2.879165
     25          1           0        4.640089   -2.943419    0.072019
     26          1           0        3.896926   -4.360051   -0.654144
     27          1           0        2.816680   -1.108372    1.201614
     28          1           0        1.281775   -3.924288   -1.541732
     29          1           0       -0.714564   -2.602119   -0.627147
     30          1           0        3.100693    3.022321   -2.383980
     31          1           0        3.691541    4.694679   -2.384618
     32          1           0        1.966672    4.370994   -2.615542
     33          1           0        3.604205    3.845952   -0.036752
     34          1           0        2.483292    5.181719   -0.248799
     35          1           0        2.417157    1.325473    0.643444
     36          1           0       -0.147233    4.516619   -0.382774
     37          1           0       -1.628367    2.612330    0.482145
     38          1           0       -3.783636    0.956249   -3.076561
     39          1           0       -3.496013   -0.772826   -3.404589
     40          1           0       -5.013187   -0.010877   -3.898425
     41          1           0       -5.414649   -1.371918   -1.854836
     42          1           0       -5.692292    0.335047   -1.529312
     43          1           0       -1.900261    0.118555   -1.322770
     44          1           0       -5.240334   -1.077248    0.973680
     45          1           0       -3.231393   -1.019474    2.550976
     46          8           0        0.974573   -0.105824    3.132066
     47          1           0        1.354264   -0.879172    3.594621
     48          1           0        1.191506    0.729124    3.593993
     49         25           0       -0.256603   -0.187451    1.492548
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2069266      0.1608961      0.1235869
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2127.4778910168 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13202 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000039   -0.000497   -0.001601 Ang=   0.19 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0027 S= 0.6192
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35844730     A.U. after   22 cycles
            NFock= 22  Conv=0.71D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9984 S= 0.6173
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9984,   after     0.7561
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13202 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000075095    0.000011183   -0.000014217
      3        6           0.000096140   -0.000036521   -0.000052903
      4        6          -0.000089605    0.000129141   -0.000071769
      5        7          -0.000060506    0.000073449   -0.000119549
      6        6          -0.000041032    0.000074918    0.000041614
      7        7           0.000496499   -0.000145695    0.000321149
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000024692   -0.000004472   -0.000007863
     10        6          -0.000115254   -0.000123297    0.000213308
     11        6           0.000020317    0.000152644   -0.000139179
     12        7           0.000018698   -0.000036948   -0.000266978
     13        6           0.000042223   -0.000179931    0.000504126
     14        7           0.000074744   -0.000141642   -0.000495577
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000021819    0.000030696   -0.000003357
     17        6          -0.000066509    0.000211435   -0.000002625
     18        6          -0.000143967   -0.000110928    0.000158459
     19        7           0.000000982    0.000041573    0.000050019
     20        6           0.000026039   -0.000030040    0.000214760
     21        7           0.000333448   -0.000149330   -0.000502273
     22        1          -0.000012880   -0.000018376   -0.000004795
     23        1           0.000005438   -0.000017653    0.000010324
     24        1          -0.000007332   -0.000002369    0.000010185
     25        1          -0.000002281   -0.000020403   -0.000012441
     26        1          -0.000006061    0.000005513    0.000004865
     27        1          -0.000072596   -0.000050807    0.000082441
     28        1           0.000057305   -0.000000341   -0.000007086
     29        1           0.000006378   -0.000029779   -0.000002877
     30        1           0.000006930    0.000046013   -0.000028997
     31        1          -0.000009178    0.000033895    0.000001337
     32        1          -0.000007474    0.000012372    0.000036787
     33        1          -0.000028014   -0.000023960    0.000026450
     34        1          -0.000016250   -0.000018921   -0.000035054
     35        1          -0.000139043    0.000108773    0.000023671
     36        1           0.000006526    0.000026176   -0.000050516
     37        1           0.000003927    0.000010293   -0.000020321
     38        1          -0.000003695   -0.000016897   -0.000002646
     39        1          -0.000001257   -0.000000735    0.000021066
     40        1           0.000001120   -0.000016758    0.000012413
     41        1          -0.000041445   -0.000026280    0.000016892
     42        1           0.000034836   -0.000037898   -0.000027102
     43        1          -0.000003892   -0.000074420    0.000033536
     44        1          -0.000001730   -0.000012894   -0.000020064
     45        1          -0.000023018   -0.000025776    0.000001356
     46        8           0.000844737    0.000733237    0.000385619
     47        1          -0.000266740    0.000033669    0.000076064
     48        1          -0.000022353   -0.000628233    0.000071113
     49       25          -0.000992170    0.000223431   -0.000399496
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000992170 RMS     0.000182630

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000747687 RMS     0.000090594
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12
 DE= -2.85D-05 DEPred=-2.52D-05 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 8.34D-02 DXNew= 2.4000D+00 2.5012D-01
 Trust test= 1.13D+00 RLast= 8.34D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00207   0.00230   0.00230   0.00230   0.00299
     Eigenvalues ---    0.00637   0.00730   0.00926   0.01148   0.01427
     Eigenvalues ---    0.01506   0.01597   0.01707   0.01842   0.01883
     Eigenvalues ---    0.01896   0.01902   0.01913   0.01980   0.01990
     Eigenvalues ---    0.02024   0.02104   0.02209   0.02255   0.02271
     Eigenvalues ---    0.02288   0.02346   0.02661   0.02981   0.03099
     Eigenvalues ---    0.03447   0.04001   0.04034   0.04112   0.04549
     Eigenvalues ---    0.05288   0.05302   0.05321   0.05344   0.05353
     Eigenvalues ---    0.05384   0.05558   0.05560   0.05571   0.05808
     Eigenvalues ---    0.08795   0.09458   0.09474   0.09507   0.11426
     Eigenvalues ---    0.12742   0.12824   0.12912   0.12972   0.13472
     Eigenvalues ---    0.14527   0.15835   0.15951   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16010   0.16023   0.16033
     Eigenvalues ---    0.16133   0.17054   0.17847   0.20434   0.22154
     Eigenvalues ---    0.22600   0.22758   0.22791   0.23157   0.23410
     Eigenvalues ---    0.23571   0.23644   0.24728   0.24810   0.24929
     Eigenvalues ---    0.25896   0.27317   0.27329   0.28196   0.31742
     Eigenvalues ---    0.31910   0.31995   0.33738   0.33748   0.33872
     Eigenvalues ---    0.33878   0.33965   0.33973   0.33979   0.33993
     Eigenvalues ---    0.34074   0.34140   0.34194   0.34198   0.34256
     Eigenvalues ---    0.34277   0.34333   0.36158   0.36226   0.36340
     Eigenvalues ---    0.36345   0.36366   0.36441   0.38893   0.39234
     Eigenvalues ---    0.39968   0.42771   0.42887   0.43155   0.45037
     Eigenvalues ---    0.45115   0.45146   0.45155   0.45269   0.45675
     Eigenvalues ---    0.50270   0.50551   0.51019   0.51531   0.53289
     Eigenvalues ---    0.53447   0.53657   0.562231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-6.12410023D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49774   -0.36232   -0.37215    0.17859    0.05814
 Iteration  1 RMS(Cart)=  0.01215222 RMS(Int)=  0.00005579
 Iteration  2 RMS(Cart)=  0.00007589 RMS(Int)=  0.00002234
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002234
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00002   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00005   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00003   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00008   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00003   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00007   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00005   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00005   0.00000   0.00000   0.00000   5.93903
    R1        2.93604   0.00000  -0.00009   0.00009   0.00001   2.93605
    R2        2.06912   0.00002  -0.00001   0.00004   0.00002   2.06914
    R3        2.07156  -0.00002   0.00003  -0.00004  -0.00001   2.07155
    R4        2.07371   0.00000  -0.00004  -0.00003  -0.00006   2.07365
    R5        2.84010   0.00006   0.00000   0.00020   0.00020   2.84030
    R6        2.07018   0.00000   0.00004  -0.00001   0.00002   2.07021
    R7        2.07605  -0.00001  -0.00001  -0.00002  -0.00003   2.07602
    R8        2.61597  -0.00009  -0.00011   0.00004  -0.00007   2.61590
    R9        2.65318  -0.00002   0.00006  -0.00015  -0.00009   2.65310
   R10        2.66389   0.00012   0.00039   0.00010   0.00050   2.66439
   R11        2.03611  -0.00004  -0.00005  -0.00007  -0.00012   2.03599
   R12        2.57741  -0.00004  -0.00015   0.00011  -0.00004   2.57737
   R13        1.91735   0.00000   0.00002   0.00001   0.00003   1.91738
   R14        2.55132  -0.00010  -0.00004  -0.00014  -0.00018   2.55114
   R15        2.03630   0.00001   0.00000   0.00000   0.00000   2.03631
   R16        3.71833  -0.00011  -0.00078   0.00003  -0.00074   3.71759
   R17        2.93570   0.00003   0.00009   0.00009   0.00018   2.93588
   R18        2.07171  -0.00005   0.00003  -0.00007  -0.00003   2.07168
   R19        2.06934   0.00003  -0.00005   0.00005   0.00000   2.06933
   R20        2.07318   0.00002   0.00003   0.00001   0.00004   2.07322
   R21        2.84123  -0.00002   0.00008  -0.00016  -0.00008   2.84115
   R22        2.07044   0.00002  -0.00003   0.00003  -0.00001   2.07043
   R23        2.07565  -0.00001  -0.00002  -0.00001  -0.00003   2.07562
   R24        2.61632  -0.00011  -0.00001  -0.00007  -0.00008   2.61624
   R25        2.65241   0.00003  -0.00006   0.00001  -0.00006   2.65235
   R26        2.66208   0.00021   0.00012   0.00020   0.00033   2.66241
   R27        2.03516   0.00003  -0.00007   0.00008   0.00002   2.03518
   R28        2.57892  -0.00006   0.00003  -0.00012  -0.00009   2.57882
   R29        1.91752   0.00001  -0.00002   0.00001  -0.00001   1.91751
   R30        2.55223  -0.00003  -0.00013   0.00004  -0.00010   2.55214
   R31        2.03670   0.00001  -0.00004  -0.00004  -0.00008   2.03663
   R32        3.71813  -0.00025  -0.00052  -0.00072  -0.00124   3.71689
   R33        2.91564  -0.00004   0.00003  -0.00011  -0.00008   2.91556
   R34        2.07334  -0.00001   0.00001  -0.00003  -0.00002   2.07332
   R35        2.07303   0.00001   0.00001   0.00002   0.00003   2.07307
   R36        2.06797   0.00001  -0.00002   0.00002  -0.00001   2.06796
   R37        2.84546   0.00003  -0.00006   0.00004  -0.00001   2.84544
   R38        2.07810   0.00000   0.00000   0.00004   0.00004   2.07814
   R39        2.07842   0.00000   0.00000  -0.00001  -0.00001   2.07841
   R40        2.62017   0.00003   0.00012   0.00006   0.00018   2.62035
   R41        2.65402  -0.00004  -0.00029  -0.00005  -0.00034   2.65368
   R42        2.66774   0.00018   0.00006   0.00022   0.00029   2.66803
   R43        2.03613   0.00001  -0.00001   0.00001   0.00000   2.03613
   R44        2.57781  -0.00005   0.00003  -0.00002   0.00001   2.57782
   R45        1.91826   0.00001   0.00002   0.00000   0.00002   1.91828
   R46        2.55531  -0.00013  -0.00003  -0.00017  -0.00020   2.55511
   R47        2.03913   0.00000   0.00000  -0.00001  -0.00001   2.03913
   R48        3.79830   0.00016  -0.00074   0.00060  -0.00014   3.79816
   R49        1.84787   0.00003   0.00013   0.00004   0.00017   1.84804
   R50        1.84920  -0.00057  -0.00058  -0.00019  -0.00077   1.84843
   R51        3.87761  -0.00075   0.00170  -0.00466  -0.00297   3.87465
    A1        1.91503  -0.00002  -0.00009  -0.00003  -0.00011   1.91492
    A2        1.94069   0.00002  -0.00001   0.00002   0.00001   1.94070
    A3        1.95326   0.00001   0.00001  -0.00007  -0.00006   1.95320
    A4        1.88611   0.00001  -0.00001   0.00005   0.00004   1.88615
    A5        1.87721   0.00000   0.00015   0.00004   0.00019   1.87740
    A6        1.88919  -0.00001  -0.00005   0.00000  -0.00005   1.88914
    A7        1.97112   0.00000   0.00014   0.00012   0.00027   1.97139
    A8        1.90938   0.00001  -0.00001  -0.00009  -0.00010   1.90927
    A9        1.91317   0.00000   0.00001  -0.00002  -0.00001   1.91316
   A10        1.89164   0.00000   0.00012   0.00003   0.00015   1.89179
   A11        1.91795   0.00001  -0.00030   0.00007  -0.00024   1.91771
   A12        1.85695  -0.00001   0.00003  -0.00011  -0.00008   1.85688
   A13        2.30205  -0.00007   0.00009  -0.00023  -0.00013   2.30192
   A14        2.15297   0.00008  -0.00007   0.00029   0.00022   2.15319
   A15        1.82724  -0.00001  -0.00004  -0.00003  -0.00007   1.82717
   A16        1.91395  -0.00004  -0.00014   0.00012  -0.00001   1.91393
   A17        2.23451  -0.00009   0.00013  -0.00049  -0.00036   2.23415
   A18        2.13472   0.00013   0.00000   0.00036   0.00036   2.13508
   A19        1.91309   0.00006   0.00024  -0.00009   0.00015   1.91323
   A20        2.18264   0.00002  -0.00014   0.00020   0.00005   2.18268
   A21        2.18740  -0.00009  -0.00009  -0.00010  -0.00018   2.18722
   A22        1.90928  -0.00004  -0.00018   0.00022   0.00004   1.90932
   A23        2.17465   0.00000   0.00000  -0.00011  -0.00011   2.17455
   A24        2.19925   0.00004   0.00018  -0.00011   0.00007   2.19932
   A25        1.86122   0.00003   0.00012  -0.00023  -0.00011   1.86110
   A26        2.20340  -0.00018  -0.00185  -0.00024  -0.00210   2.20130
   A27        2.21709   0.00015   0.00188   0.00065   0.00252   2.21961
   A28        1.94014  -0.00003  -0.00006  -0.00011  -0.00017   1.93997
   A29        1.91599  -0.00002   0.00008  -0.00014  -0.00005   1.91594
   A30        1.95033   0.00005   0.00000   0.00020   0.00020   1.95053
   A31        1.88624   0.00002  -0.00004   0.00005   0.00001   1.88625
   A32        1.88922   0.00000  -0.00001   0.00008   0.00006   1.88929
   A33        1.87975  -0.00002   0.00003  -0.00008  -0.00005   1.87969
   A34        1.97031   0.00000  -0.00034  -0.00028  -0.00061   1.96970
   A35        1.90820  -0.00002   0.00010  -0.00011  -0.00001   1.90819
   A36        1.91338   0.00001  -0.00009   0.00020   0.00011   1.91349
   A37        1.89368   0.00001   0.00022   0.00006   0.00028   1.89395
   A38        1.91796  -0.00001   0.00003   0.00008   0.00011   1.91807
   A39        1.85672   0.00000   0.00012   0.00005   0.00017   1.85689
   A40        2.29735   0.00001   0.00040   0.00001   0.00041   2.29776
   A41        2.15693   0.00003  -0.00039  -0.00009  -0.00048   2.15645
   A42        1.82760  -0.00003  -0.00008   0.00006  -0.00001   1.82759
   A43        1.91337   0.00001  -0.00005   0.00006   0.00001   1.91337
   A44        2.23651  -0.00018   0.00019  -0.00063  -0.00044   2.23607
   A45        2.13295   0.00017  -0.00011   0.00060   0.00049   2.13343
   A46        1.91359   0.00007   0.00017  -0.00012   0.00005   1.91363
   A47        2.18276  -0.00003  -0.00012   0.00007  -0.00005   2.18271
   A48        2.18678  -0.00004  -0.00005   0.00007   0.00002   2.18681
   A49        1.90729  -0.00001  -0.00015   0.00026   0.00010   1.90739
   A50        2.17373   0.00000  -0.00003  -0.00011  -0.00014   2.17359
   A51        2.20216   0.00001   0.00018  -0.00014   0.00004   2.20221
   A52        1.86293  -0.00004   0.00011  -0.00025  -0.00014   1.86279
   A53        2.18006   0.00017  -0.00024   0.00047   0.00023   2.18030
   A54        2.24014  -0.00013   0.00012  -0.00019  -0.00007   2.24007
   A55        1.94718   0.00000  -0.00008   0.00005  -0.00003   1.94715
   A56        1.94684   0.00002   0.00005   0.00007   0.00012   1.94696
   A57        1.91594   0.00000  -0.00006   0.00000  -0.00006   1.91589
   A58        1.89764  -0.00001   0.00008  -0.00007   0.00001   1.89766
   A59        1.87588   0.00001   0.00010   0.00011   0.00021   1.87609
   A60        1.87768  -0.00002  -0.00009  -0.00018  -0.00027   1.87741
   A61        1.97791   0.00011  -0.00013   0.00033   0.00021   1.97812
   A62        1.90935  -0.00002  -0.00011   0.00001  -0.00010   1.90925
   A63        1.90775  -0.00003   0.00004  -0.00004   0.00000   1.90774
   A64        1.90539  -0.00005   0.00015  -0.00017  -0.00003   1.90536
   A65        1.90459  -0.00004   0.00013  -0.00010   0.00003   1.90462
   A66        1.85480   0.00001  -0.00007  -0.00006  -0.00013   1.85468
   A67        2.31109   0.00021  -0.00072   0.00055  -0.00016   2.31093
   A68        2.14396  -0.00020   0.00072  -0.00059   0.00012   2.14409
   A69        1.82812  -0.00001   0.00000   0.00004   0.00004   1.82816
   A70        1.91372  -0.00006  -0.00009  -0.00005  -0.00015   1.91357
   A71        2.24218   0.00001  -0.00003   0.00001  -0.00002   2.24216
   A72        2.12728   0.00005   0.00013   0.00004   0.00017   2.12745
   A73        1.91233   0.00004   0.00015  -0.00006   0.00009   1.91242
   A74        2.18447   0.00000   0.00007   0.00009   0.00016   2.18464
   A75        2.18638  -0.00004  -0.00022  -0.00003  -0.00025   2.18613
   A76        1.91182   0.00003  -0.00012   0.00016   0.00005   1.91187
   A77        2.16453   0.00000  -0.00001   0.00003   0.00001   2.16454
   A78        2.20683  -0.00004   0.00013  -0.00019  -0.00006   2.20677
   A79        1.85878  -0.00001   0.00006  -0.00008  -0.00003   1.85876
   A80        2.22421  -0.00027  -0.00165  -0.00038  -0.00202   2.22220
   A81        2.20017   0.00028   0.00159   0.00047   0.00205   2.20222
   A82        1.94489  -0.00023   0.00050  -0.00038   0.00030   1.94519
   A83        2.18888  -0.00005  -0.00672  -0.00267  -0.00921   2.17966
   A84        2.14614   0.00029   0.00587   0.00313   0.00918   2.15532
   A85        1.86670   0.00001  -0.00113   0.00136   0.00024   1.86695
   A86        1.81987  -0.00020  -0.00163  -0.00126  -0.00296   1.81691
   A87        1.67288   0.00023   0.00127  -0.00316  -0.00196   1.67093
   A88        1.77237   0.00015   0.00058  -0.00062   0.00001   1.77238
   A89        1.68409  -0.00009  -0.00103  -0.00044  -0.00147   1.68262
   A90        2.57479  -0.00007   0.00122   0.00427   0.00549   2.58028
    D1        3.12359   0.00000   0.00048  -0.00028   0.00020   3.12379
    D2        1.01520   0.00000   0.00024  -0.00033  -0.00010   1.01510
    D3       -1.01476   0.00001   0.00020  -0.00013   0.00007  -1.01470
    D4        1.03801   0.00000   0.00056  -0.00033   0.00022   1.03823
    D5       -1.07038   0.00000   0.00031  -0.00038  -0.00007  -1.07045
    D6       -3.10034   0.00000   0.00027  -0.00018   0.00009  -3.10026
    D7       -1.07715  -0.00001   0.00062  -0.00030   0.00032  -1.07683
    D8        3.09764  -0.00001   0.00037  -0.00035   0.00003   3.09767
    D9        1.06768   0.00000   0.00033  -0.00015   0.00019   1.06787
   D10       -1.81042   0.00001   0.00421   0.00564   0.00985  -1.80057
   D11        1.27755   0.00000   0.00389   0.00654   0.01044   1.28798
   D12        0.30803   0.00002   0.00438   0.00562   0.01000   0.31803
   D13       -2.88718   0.00001   0.00406   0.00652   0.01058  -2.87660
   D14        2.33060   0.00001   0.00432   0.00554   0.00986   2.34045
   D15       -0.86462   0.00000   0.00400   0.00644   0.01044  -0.85418
   D16        3.09040   0.00003   0.00096  -0.00210  -0.00114   3.08926
   D17       -0.04733   0.00000   0.00101   0.00169   0.00270  -0.04463
   D18       -0.00490   0.00003   0.00123  -0.00289  -0.00165  -0.00655
   D19        3.14056   0.00000   0.00129   0.00090   0.00219  -3.14044
   D20       -3.09677   0.00000  -0.00034   0.00120   0.00086  -3.09591
   D21        0.05653   0.00001  -0.00096   0.00074  -0.00022   0.05630
   D22        0.00357   0.00000  -0.00058   0.00189   0.00131   0.00488
   D23       -3.12632   0.00000  -0.00120   0.00143   0.00022  -3.12610
   D24        0.00451  -0.00004  -0.00146   0.00288   0.00142   0.00592
   D25       -3.08179  -0.00007  -0.00438  -0.00034  -0.00471  -3.08650
   D26       -3.14069  -0.00002  -0.00150  -0.00066  -0.00216   3.14033
   D27        0.05620  -0.00005  -0.00442  -0.00388  -0.00829   0.04791
   D28       -0.00087  -0.00002  -0.00032  -0.00015  -0.00047  -0.00134
   D29       -3.14145   0.00002  -0.00024  -0.00032  -0.00055   3.14119
   D30        3.12897  -0.00003   0.00031   0.00031   0.00062   3.12960
   D31       -0.01160   0.00002   0.00039   0.00015   0.00054  -0.01106
   D32       -0.00217   0.00004   0.00107  -0.00163  -0.00056  -0.00274
   D33        3.08356   0.00005   0.00385   0.00158   0.00546   3.08901
   D34        3.13838  -0.00001   0.00098  -0.00146  -0.00048   3.13790
   D35       -0.05907   0.00001   0.00377   0.00175   0.00554  -0.05354
   D36        1.15275  -0.00003   0.00273  -0.00223   0.00052   1.15327
   D37        3.02145   0.00005   0.00232  -0.00293  -0.00056   3.02089
   D38       -0.56865  -0.00001   0.00367  -0.00094   0.00267  -0.56598
   D39       -1.92246  -0.00006  -0.00068  -0.00606  -0.00673  -1.92919
   D40       -0.05376   0.00002  -0.00109  -0.00676  -0.00780  -0.06157
   D41        2.63932  -0.00004   0.00026  -0.00477  -0.00457   2.63475
   D42       -1.04123  -0.00001  -0.00033  -0.00108  -0.00140  -1.04264
   D43        1.06839  -0.00001  -0.00020  -0.00126  -0.00146   1.06693
   D44        3.09752  -0.00001  -0.00006  -0.00114  -0.00120   3.09632
   D45       -3.12724   0.00000  -0.00030  -0.00098  -0.00128  -3.12852
   D46       -1.01763   0.00000  -0.00017  -0.00116  -0.00134  -1.01896
   D47        1.01151   0.00000  -0.00003  -0.00105  -0.00107   1.01044
   D48        1.07156   0.00000  -0.00039  -0.00092  -0.00131   1.07025
   D49       -3.10201   0.00001  -0.00026  -0.00110  -0.00136  -3.10337
   D50       -1.07288   0.00000  -0.00012  -0.00098  -0.00110  -1.07398
   D51        1.64554   0.00004   0.00193  -0.00020   0.00173   1.64728
   D52       -1.43236   0.00000   0.00331   0.00039   0.00370  -1.42866
   D53       -0.47233   0.00005   0.00187   0.00008   0.00195  -0.47038
   D54        2.73296   0.00001   0.00325   0.00067   0.00392   2.73688
   D55       -2.49576   0.00005   0.00159  -0.00007   0.00153  -2.49423
   D56        0.70952   0.00001   0.00297   0.00052   0.00349   0.71302
   D57       -3.08510   0.00004   0.00210  -0.00046   0.00164  -3.08347
   D58        0.02782   0.00001   0.00319   0.00068   0.00387   0.03169
   D59        0.00164   0.00008   0.00090  -0.00097  -0.00007   0.00156
   D60        3.11456   0.00005   0.00199   0.00017   0.00216   3.11672
   D61        3.09224  -0.00010  -0.00093  -0.00290  -0.00382   3.08841
   D62       -0.05992  -0.00002  -0.00117  -0.00092  -0.00209  -0.06201
   D63       -0.00015  -0.00013   0.00012  -0.00244  -0.00233  -0.00247
   D64        3.13089  -0.00005  -0.00013  -0.00046  -0.00059   3.13029
   D65       -0.00255   0.00000  -0.00160   0.00403   0.00243  -0.00012
   D66       -3.13463  -0.00006  -0.00060   0.00047  -0.00013  -3.13476
   D67       -3.11749   0.00004  -0.00262   0.00299   0.00037  -3.11712
   D68        0.03362  -0.00003  -0.00162  -0.00057  -0.00219   0.03143
   D69       -0.00146   0.00014  -0.00113   0.00510   0.00397   0.00251
   D70       -3.14135   0.00006  -0.00002   0.00102   0.00100  -3.14035
   D71       -3.13246   0.00005  -0.00088   0.00311   0.00223  -3.13023
   D72        0.01083  -0.00003   0.00023  -0.00097  -0.00073   0.01010
   D73        0.00242  -0.00008   0.00165  -0.00553  -0.00388  -0.00146
   D74        3.13406  -0.00001   0.00061  -0.00180  -0.00120   3.13287
   D75       -3.14090   0.00000   0.00051  -0.00136  -0.00085   3.14143
   D76       -0.00926   0.00007  -0.00053   0.00236   0.00183  -0.00743
   D77       -0.78393  -0.00017  -0.00968  -0.00526  -0.01493  -0.79886
   D78       -2.68609  -0.00001  -0.00772  -0.00408  -0.01178  -2.69787
   D79        0.92926   0.00005  -0.00888  -0.00854  -0.01744   0.91182
   D80        2.36928  -0.00025  -0.00847  -0.00961  -0.01806   2.35122
   D81        0.46712  -0.00009  -0.00651  -0.00842  -0.01491   0.45221
   D82       -2.20071  -0.00004  -0.00767  -0.01288  -0.02057  -2.22128
   D83       -1.06580   0.00000   0.00014   0.00046   0.00060  -1.06520
   D84        3.08684   0.00000   0.00012   0.00045   0.00057   3.08741
   D85        1.06254   0.00001   0.00024   0.00053   0.00078   1.06332
   D86        1.06030   0.00000   0.00023   0.00046   0.00068   1.06099
   D87       -1.07024   0.00000   0.00021   0.00045   0.00065  -1.06959
   D88       -3.09454   0.00001   0.00033   0.00054   0.00086  -3.09368
   D89        3.13986  -0.00001   0.00010   0.00028   0.00039   3.14024
   D90        1.00931  -0.00001   0.00008   0.00027   0.00036   1.00967
   D91       -1.01498   0.00000   0.00020   0.00036   0.00056  -1.01442
   D92        0.05163  -0.00006  -0.00688  -0.00823  -0.01511   0.03651
   D93       -3.09643  -0.00003  -0.00568  -0.00808  -0.01376  -3.11018
   D94        2.18437  -0.00005  -0.00700  -0.00812  -0.01512   2.16926
   D95       -0.96368  -0.00002  -0.00580  -0.00796  -0.01376  -0.97744
   D96       -2.07848  -0.00008  -0.00693  -0.00834  -0.01527  -2.09375
   D97        1.05665  -0.00005  -0.00573  -0.00818  -0.01391   1.04274
   D98        3.13794  -0.00005  -0.00021  -0.00104  -0.00126   3.13668
   D99       -0.00151  -0.00001   0.00051  -0.00021   0.00029  -0.00122
   D100       0.00196  -0.00008  -0.00127  -0.00117  -0.00244  -0.00048
   D101      -3.13749  -0.00003  -0.00054  -0.00034  -0.00088  -3.13837
   D102      -3.13855   0.00002   0.00026   0.00032   0.00059  -3.13797
   D103       0.00094   0.00001  -0.00028   0.00014  -0.00015   0.00079
   D104      -0.00189   0.00004   0.00117   0.00044   0.00162  -0.00027
   D105       3.13760   0.00003   0.00063   0.00026   0.00088   3.13848
   D106      -0.00134   0.00009   0.00091   0.00148   0.00239   0.00105
   D107       3.13352   0.00009   0.00140   0.00322   0.00462   3.13813
   D108       3.13828   0.00004   0.00025   0.00071   0.00096   3.13924
   D109      -0.01005   0.00005   0.00074   0.00245   0.00318  -0.00687
   D110       0.00113   0.00001  -0.00065   0.00047  -0.00018   0.00096
   D111       3.14154  -0.00002  -0.00051  -0.00040  -0.00092   3.14062
   D112      -3.13836   0.00002  -0.00010   0.00066   0.00056  -3.13780
   D113       0.00205   0.00000   0.00004  -0.00021  -0.00018   0.00187
   D114       0.00011  -0.00006  -0.00015  -0.00118  -0.00133  -0.00122
   D115      -3.13486  -0.00006  -0.00061  -0.00288  -0.00350  -3.13836
   D116      -3.14026  -0.00003  -0.00029  -0.00027  -0.00057  -3.14082
   D117       0.00795  -0.00003  -0.00075  -0.00198  -0.00274   0.00522
   D118      -1.10796  -0.00001   0.00323  -0.00027   0.00294  -1.10502
   D119       0.83013  -0.00002   0.00168   0.00058   0.00227   0.83240
   D120       2.96657  -0.00002   0.00218   0.00364   0.00583   2.97240
   D121       2.02564  -0.00001   0.00380   0.00179   0.00557   2.03121
   D122      -2.31946  -0.00002   0.00225   0.00264   0.00490  -2.31456
   D123      -0.18302  -0.00002   0.00275   0.00570   0.00846  -0.17455
   D124      -0.77494   0.00017   0.00493   0.01405   0.01893  -0.75600
   D125      -2.65744   0.00015   0.00600   0.01321   0.01920  -2.63824
   D126       1.46774   0.00009   0.00508   0.01041   0.01554   1.48328
   D127       2.46110   0.00003   0.00204   0.01303   0.01502   2.47613
   D128       0.57860   0.00000   0.00311   0.01219   0.01529   0.59389
   D129      -1.57941  -0.00005   0.00219   0.00938   0.01163  -1.56778
         Item               Value     Threshold  Converged?
 Maximum Force            0.000748     0.000450     NO 
 RMS     Force            0.000092     0.000300     YES
 Maximum Displacement     0.068732     0.001800     NO 
 RMS     Displacement     0.012164     0.001200     NO 
 Predicted change in Energy=-1.547648D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.947798   -3.338596    0.343513
      3          6           0       -2.600075   -2.756737    0.020778
      4          6           0       -2.217942   -1.709417   -0.799776
      5          7           0       -1.405751   -3.201790    0.609518
      6          6           0       -0.363891   -2.444894    0.160270
      7          7           0       -0.824447   -1.516726   -0.705125
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.879594    4.099923    0.441474
     10          6           0       -1.733949    3.256257   -0.044484
     11          6           0       -1.695191    1.987391   -0.596928
     12          7           0       -0.388029    3.639682    0.062625
     13          6           0        0.412827    2.638069   -0.403940
     14          7           0       -0.356445    1.608250   -0.818221
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.754311   -0.307546    1.811121
     17          6           0        3.817577   -0.354817    0.633174
     18          6           0        2.455078   -0.127432    0.512189
     19          7           0        4.244424   -0.668734   -0.667299
     20          6           0        3.180165   -0.628913   -1.519709
     21          7           0        2.062981   -0.298988   -0.833241
     22          1           0       -5.464177   -3.344713    1.912361
     23          1           0       -4.568760   -1.817404    1.808955
     24          1           0       -3.816960   -3.247667    2.549204
     25          1           0       -4.656447   -3.017930   -0.427930
     26          1           0       -3.904306   -4.434917    0.288095
     27          1           0       -2.842929   -1.097024   -1.428391
     28          1           0       -1.330418   -3.975311    1.261799
     29          1           0        0.662954   -2.579181    0.458106
     30          1           0       -3.361644    2.916202    2.233432
     31          1           0       -3.981409    4.577771    2.264006
     32          1           0       -2.261970    4.274779    2.555443
     33          1           0       -3.783266    3.807363   -0.104586
     34          1           0       -2.697217    5.154942    0.196341
     35          1           0       -2.521746    1.334333   -0.820962
     36          1           0       -0.062636    4.530065    0.424506
     37          1           0        1.489422    2.679255   -0.431558
     38          1           0        3.561376    1.000542    3.112742
     39          1           0        3.291630   -0.739866    3.392578
     40          1           0        4.777398    0.034881    3.956445
     41          1           0        5.272905   -1.273298    1.899058
     42          1           0        5.534008    0.444654    1.621560
     43          1           0        1.749988    0.143707    1.280484
     44          1           0        5.199343   -0.888830   -0.932123
     45          1           0        3.245961   -0.831930   -2.577454
     46          8           0       -0.971319   -0.002639   -3.267654
     47          1           0       -1.327753   -0.775879   -3.748716
     48          1           0       -1.189982    0.834461   -3.723970
     49         25           0        0.214452   -0.104819   -1.598059
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553691   0.000000
     3  C    2.548403   1.503022   0.000000
     4  C    3.602863   2.636994   1.384274   0.000000
     5  N    3.284247   2.559585   1.403957   2.207474   0.000000
     6  C    4.428603   3.698198   2.262128   2.213622   1.363887
     7  N    4.608754   3.764860   2.284167   1.409935   2.214868
     8  C    6.996060   7.516259   7.008091   6.369681   7.485615
     9  C    7.303094   7.515465   6.875238   5.977200   7.450870
    10  C    6.977818   6.967334   6.075403   5.046051   6.499369
    11  C    6.094987   5.858737   4.868996   3.739091   5.335436
    12  N    7.898324   7.838828   6.768240   5.718844   6.938342
    13  C    7.696890   7.436012   6.193699   5.096888   6.199861
    14  N    6.625710   6.222437   4.979047   3.804264   5.126009
    15  C    9.117422   9.109969   7.848984   7.599866   6.818750
    16  C    9.589037   9.331015   7.955556   7.575906   6.911358
    17  C    8.747110   8.323935   6.879717   6.349471   5.948863
    18  C    7.567387   7.164974   5.719205   5.105002   4.936310
    19  N    9.318761   8.675391   7.188906   6.546965   6.322271
    20  C    8.626832   7.849958   6.349166   5.552058   5.673088
    21  N    7.494908   6.837648   5.339847   4.507408   4.747622
    22  H    1.094943   2.181908   3.482367   4.535187   4.264815
    23  H    1.096219   2.201622   2.820575   3.513329   3.655106
    24  H    1.097327   2.211438   2.848641   4.017305   3.094901
    25  H    2.178172   1.095507   2.120902   2.792272   3.417181
    26  H    2.183313   1.098582   2.142140   3.384618   2.804762
    27  H    3.997508   3.063499   2.216690   1.077399   3.263218
    28  H    3.355439   2.845933   2.153389   3.189368   1.014633
    29  H    5.305846   4.674278   3.296990   3.261643   2.165666
    30  H    5.949670   6.560325   6.136616   5.648429   6.625136
    31  H    7.519775   8.146059   7.793276   7.212857   8.360198
    32  H    7.559637   8.105438   7.482049   6.860760   7.772954
    33  H    6.997823   7.161885   6.671062   5.776538   7.435775
    34  H    8.399167   8.586373   7.914223   6.952796   8.466024
    35  H    5.326050   5.022539   4.177501   3.058947   4.885502
    36  H    8.747458   8.775926   7.726518   6.713818   7.849826
    37  H    8.455993   8.147307   6.817521   5.756785   6.637210
    38  H    9.041278   9.104089   7.851170   7.486801   6.971232
    39  H    8.231311   8.274027   7.081596   6.990798   5.989315
    40  H    9.959026  10.028093   8.815311   8.637071   7.740109
    41  H    9.885474   9.576353   8.228751   7.974127   7.070109
    42  H   10.556330  10.288393   8.886772   8.402120   7.904495
    43  H    6.947974   6.743079   5.377963   4.848301   4.647713
    44  H   10.237795   9.555040   8.076387   7.463712   7.166150
    45  H    9.086499   8.158774   6.680706   5.812432   6.116491
    46  O    6.766899   5.747049   4.588213   3.249244   5.045371
    47  H    6.676457   5.493496   4.444287   3.218723   4.988520
    48  H    7.392468   6.447044   5.376636   4.009854   5.925960
    49  Mn   6.402342   5.617058   4.192239   3.021346   4.133967
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350006   0.000000
     8  C    7.202576   6.511478   0.000000
     9  C    7.017298   6.089750   1.553598   0.000000
    10  C    5.867035   4.903570   2.547267   1.503472   0.000000
    11  C    4.689441   3.612303   3.536775   2.635124   1.384455
    12  N    6.085408   5.231486   3.354586   2.561883   1.403563
    13  C    5.172827   4.345559   4.462917   3.700240   2.262745
    14  N    4.169589   3.161849   4.578791   3.763183   2.283005
    15  C    5.865163   6.393534   8.270311   8.481289   7.352556
    16  C    5.787017   6.238281   8.964988   8.920663   7.631611
    17  C    4.698588   4.968849   8.284728   8.045716   6.657216
    18  C    3.666206   3.763944   7.070163   6.806927   5.413611
    19  N    5.007612   5.139453   9.094904   8.644137   7.178747
    20  C    4.322088   4.181947   8.544172   7.932768   6.435787
    21  N    3.388463   3.136326   7.274395   6.738275   5.261043
    22  H    5.467395   5.632039   7.663196   8.016619   7.830494
    23  H    4.559916   4.520053   5.950363   6.303812   6.100280
    24  H    4.274943   4.747836   7.258093   7.701186   7.305284
    25  H    4.370399   4.124885   7.528625   7.387618   6.932059
    26  H    4.063382   4.357506   8.590763   8.597503   7.998451
    27  H    3.238244   2.184841   6.093789   5.523223   4.700647
    28  H    2.118895   3.188955   8.162305   8.263309   7.359673
    29  H    1.077566   2.166628   7.704774   7.560446   6.328512
    30  H    6.482736   5.892650   1.096285   2.201064   2.820270
    31  H    8.174959   7.478304   1.095045   2.182649   3.482327
    32  H    7.381976   6.799949   1.097102   2.209276   2.841798
    33  H    7.131128   6.120554   2.177385   1.095626   2.122976
    34  H    7.950045   6.987922   2.183324   1.098370   2.142636
    35  H    4.461133   3.320057   3.874682   3.061092   2.217506
    36  H    6.986460   6.198395   3.482621   2.849660   2.153097
    37  H    5.481052   4.799487   5.360286   4.676407   3.297405
    38  H    5.999654   6.336260   7.404579   7.630722   6.564815
    39  H    5.168924   5.859759   8.082105   8.379533   7.282777
    40  H    6.855150   7.451065   9.047917   9.354630   8.293512
    41  H    6.014107   6.634661   9.897665   9.872147   8.566810
    42  H    6.728303   7.049143   9.355468   9.248907   7.968941
    43  H    3.524801   3.650671   6.230609   6.147244   4.856061
    44  H    5.879135   6.060679  10.063036   9.593938   8.126512
    45  H    4.809139   4.532415   9.178032   8.423748   6.923057
    46  O    4.252557   2.980032   6.908878   5.850654   4.646593
    47  H    4.358304   3.172636   7.635832   6.613572   5.490396
    48  H    5.150138   3.843843   6.774780   5.555984   4.438425
    49  Mn   2.983647   1.967263   6.354990   5.604701   4.184100
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207657   0.000000
    13  C    2.214581   1.364655   0.000000
    14  N    1.408886   2.214408   1.350532   0.000000
    15  C    7.129444   6.501797   5.714038   6.132138   0.000000
    16  C    7.256825   6.714277   5.694878   6.058345   1.542847
    17  C    6.114712   5.828265   4.650301   4.835560   2.547210
    18  C    4.788251   4.740940   3.557819   3.561916   3.077560
    19  N    6.506841   6.368270   5.068081   5.135702   3.876335
    20  C    5.609427   5.784177   4.424508   4.243182   4.785924
    21  N    4.405363   4.724737   3.396117   3.080812   4.454235
    22  H    6.995221   8.830095   8.700466   7.620816  10.161336
    23  H    5.340611   7.092811   7.040196   6.031646   8.908085
    24  H    6.465746   8.085556   7.826497   6.847966   8.534128
    25  H    5.818147   7.923625   7.595291   6.328024   9.883735
    26  H    6.849051   8.809892   8.315269   7.094443   9.548304
    27  H    3.394443   5.539499   5.059680   3.724703   8.342123
    28  H    6.256336   7.766224   7.039204   6.037488   6.955402
    29  H    5.246667   6.319432   5.293901   4.494748   5.038804
    30  H    3.413310   3.752094   4.612994   4.478229   8.006585
    31  H    4.485733   4.317229   5.494514   5.608791   9.274331
    32  H    3.935839   3.182632   4.311764   4.703511   7.633184
    33  H    2.813318   3.403485   4.366241   4.133821   9.284947
    34  H    3.415657   2.765184   4.045660   4.368933   8.975130
    35  H    1.076972   3.263144   3.238109   2.182559   7.783377
    36  H    3.189632   1.014702   2.119443   3.188683   6.681320
    37  H    3.263094   2.165978   1.077736   2.168821   5.138193
    38  H    6.508995   5.645004   4.996189   5.583109   1.097155
    39  H    6.944240   6.618831   5.840506   6.045902   1.097021
    40  H    8.151067   7.405273   6.696195   7.185351   1.094319
    41  H    8.088040   7.717256   6.650034   6.883059   2.171734
    42  H    7.717710   6.907171   5.927918   6.481044   2.170727
    43  H    4.335101   4.275060   3.293498   3.314591   2.958935
    44  H    7.477941   7.260556   5.968981   6.092222   4.330749
    45  H    6.023789   6.338077   4.979127   4.693262   5.837903
    46  O    3.408370   4.969657   4.134012   2.995456   8.140402
    47  H    4.207664   5.908179   5.086471   3.900681   8.774764
    48  H    3.370887   4.780240   4.104217   3.120402   8.673825
    49  Mn   3.004387   4.140307   2.998118   1.966895   6.096720
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505744   0.000000
    18  C    2.646912   1.386631   0.000000
    19  N    2.555975   1.404269   2.210420   0.000000
    20  C    3.698060   2.261930   2.214914   1.364125   0.000000
    21  N    3.773060   2.287378   1.411861   2.218771   1.352106
    22  H   10.660775   9.834976   8.661754  10.395789   9.689134
    23  H    9.444540   8.593734   7.339749   9.226239   8.516945
    24  H    9.091522   8.386054   7.295461   9.054429   8.507272
    25  H   10.045989   8.945792   7.733860   9.208774   8.265099
    26  H    9.712181   8.740353   7.684167   9.027664   8.242788
    27  H    8.296732   7.011651   5.724931   7.140957   6.041947
    28  H    7.125881   6.324950   5.449593   6.762672   6.267418
    29  H    4.871363   3.863948   3.037385   4.212276   3.748553
    30  H    8.742975   8.049944   6.786798   8.894845   8.333617
    31  H   10.019193   9.370924   8.163097  10.187379   9.628821
    32  H    8.413080   7.879668   6.767931   8.783937   8.382714
    33  H    9.669159   8.697175   7.401348   9.208469   8.376902
    34  H    9.379316   8.543466   7.385755   9.102058   8.422674
    35  H    7.909781   6.719728   5.355634   7.058112   6.070780
    36  H    6.966216   6.241928   5.295172   6.838883   6.396154
    37  H    4.960856   3.969830   3.114585   4.342193   3.871261
    38  H    2.197364   2.837411   3.042877   4.188287   4.925450
    39  H    2.197121   2.835348   3.061297   4.170788   4.914805
    40  H    2.172602   3.480984   4.157212   4.707243   5.742825
    41  H    1.099704   2.136364   3.343137   2.830098   4.059897
    42  H    1.099847   2.135930   3.322318   2.853337   4.069484
    43  H    3.084017   2.223164   1.077472   3.267434   3.237813
    44  H    2.839249   2.155134   3.193236   1.015108   2.118937
    45  H    4.670084   3.295832   3.266145   2.161540   1.079059
    46  O    7.659620   6.186600   5.103233   5.865962   4.547785
    47  H    8.253644   6.771460   5.734597   6.368342   5.031043
    48  H    8.202198   6.743496   5.670692   6.413705   5.108661
    49  Mn   5.681015   4.245399   3.077997   4.174325   3.012684
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.571631   0.000000
    23  H    7.298408   1.773454   0.000000
    24  H    7.396576   1.768703   1.777309   0.000000
    25  H    7.260002   2.497234   2.540198   3.101749   0.000000
    26  H    7.346551   2.501996   3.099337   2.555349   1.756775
    27  H    5.005897   4.804547   3.738696   4.625501   2.824827
    28  H    5.423993   4.231884   3.929733   2.893055   3.851523
    29  H    2.971015   6.343707   5.456732   4.988906   5.410507
    30  H    7.012023   6.612321   4.903502   6.188724   6.631235
    31  H    8.361241   8.067714   6.438191   7.832360   8.086833
    32  H    7.148966   8.290014   6.556921   7.681486   8.235147
    33  H    7.181341   7.618775   5.993049   7.537717   6.888514
    34  H    7.311968   9.101919   7.397080   8.797365   8.427582
    35  H    4.866991   6.166233   4.586957   5.833552   4.863498
    36  H    5.424014   9.664496   7.906466   8.893953   8.877048
    37  H    3.059452   9.493928   7.870286   8.495353   8.380312
    38  H    4.416418  10.088744   8.702861   8.532566   9.809031
    39  H    4.422838   9.254211   8.090407   7.585012   9.108117
    40  H    5.515488  10.976784   9.766951   9.306902  10.841578
    41  H    4.326471  10.935075   9.857106   9.324509  10.346528
    42  H    4.315910  11.636319  10.354609  10.096254  10.956060
    43  H    2.182149   8.038191   6.637154   6.640932   7.345546
    44  H    3.192877  11.306330  10.187816   9.948742  10.095735
    45  H    2.173879  10.116275   9.015632   9.055565   8.476267
    46  O    3.901431   7.628092   6.481274   7.243185   5.544022
    47  H    4.497166   7.467041   6.517408   7.209000   5.209089
    48  H    4.496976   8.215989   7.004412   7.932055   6.141757
    49  Mn   2.009902   7.420700   6.117173   6.582520   5.794918
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.900561   0.000000
    28  H    2.790025   4.220112   0.000000
    29  H    4.932801   4.248161   2.562934   0.000000
    30  H    7.623501   5.457471   7.250027   7.039062   0.000000
    31  H    9.227064   6.865364   9.010404   8.720856   1.773656
    32  H    9.148603   6.713025   8.402695   7.741496   1.777275
    33  H    8.252517   5.166208   8.273662   7.802143   2.537372
    34  H    9.665965   6.461274   9.293270   8.436583   3.098896
    35  H    6.035373   2.526584   5.826618   5.205182   3.540771
    36  H    9.754381   6.544263   8.640009   7.146257   4.093924
    37  H    8.956653   5.832942   7.423085   5.396823   5.539959
    38  H    9.657083   8.126302   7.219055   5.316235   7.236790
    39  H    8.664452   7.810385   6.030892   4.347890   7.679616
    40  H   10.431101   9.399310   7.787693   6.000028   8.804248
    41  H    9.839321   8.773240   7.163159   5.003331   9.603080
    42  H   10.708413   9.047211   8.172261   5.850160   9.252867
    43  H    7.343002   5.474696   5.143497   3.045007   5.892675
    44  H    9.845816   8.060258   7.548340   5.036750   9.888857
    45  H    8.504070   6.202032   6.750108   4.351947   8.991860
    46  O    6.394596   2.843148   6.035481   4.815673   6.670474
    47  H    6.026859   2.789767   5.944883   4.991209   7.318077
    48  H    7.157554   3.425282   6.929035   5.707547   6.673859
    49  Mn   6.266697   3.218825   5.054317   3.248297   6.049409
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770088   0.000000
    33  H    2.498602   3.099770   0.000000
    34  H    2.501502   2.555287   1.756709   0.000000
    35  H    4.708241   4.484843   2.867142   3.957619   0.000000
    36  H    4.329297   3.072968   3.826921   2.717268   4.220321
    37  H    6.387520   5.053792   5.401923   4.904205   4.248519
    38  H    8.391097   6.703921   8.495481   8.058189   7.251883
    39  H    9.080090   7.529272   9.108326   8.990605   7.473390
    40  H   10.010939   8.336200  10.198458   9.809346   8.819846
    41  H   10.954931   9.380103  10.575535  10.379998   8.657646
    42  H   10.394159   8.736090  10.054799   9.590158   8.464786
    43  H    7.312807   5.898058   6.779210   6.787155   4.907278
    44  H   11.152810   9.720966  10.169873  10.007811   8.035548
    45  H   10.243997   9.097385   8.777708   8.880200   6.406591
    46  O    7.787172   7.339656   5.694573   6.448149   3.190238
    47  H    8.476808   8.131687   6.349436   7.253519   3.801362
    48  H    7.593437   7.239888   5.353804   6.025542   3.232789
    49  Mn   7.378851   6.524196   5.789420   6.273976   3.187760
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562660   0.000000
    38  H    5.728666   4.435440   0.000000
    39  H    6.916121   5.437128   1.783281   0.000000
    40  H    7.490474   6.087534   1.767214   1.767960   0.000000
    41  H    8.020058   5.947200   3.093980   2.537834   2.487910
    42  H    7.031782   5.056423   2.534544   3.093194   2.488385
    43  H    4.822701   3.070502   2.715228   2.760128   4.042007
    44  H    7.674197   5.171587   4.755376   4.729123   4.992933
    45  H    6.979224   4.474228   5.986299   5.970917   6.766719
    46  O    5.916346   4.614243   7.890574   7.941973   9.232376
    47  H    6.867994   5.556794   8.610393   8.505180   9.864061
    48  H    5.669061   4.628439   8.327282   8.556204   9.758982
    49  Mn   5.064553   3.276788   5.883483   5.897353   7.189750
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759698   0.000000
    43  H    3.847269   3.811260   0.000000
    44  H    2.858114   2.900255   4.226087   0.000000
    45  H    4.933808   4.949398   4.251292   2.554614   0.000000
    46  O    8.203647   8.150078   5.302122   6.657110   4.353109
    47  H    8.701349   8.798485   5.967494   7.109778   4.721638
    48  H    8.822132   8.598761   5.845095   7.182452   4.875342
    49  Mn   6.259642   6.242239   3.271949   5.089920   3.267714
                   46         47         48         49
    46  O    0.000000
    47  H    0.977940   0.000000
    48  H    0.978148   1.616412   0.000000
    49  Mn   2.050376   2.730209   2.715544   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.377185   -2.779107   -2.088777
      2          6           0        3.909675   -3.263259   -0.688425
      3          6           0        2.561247   -2.723574   -0.301700
      4          6           0        2.184524   -1.710057    0.562636
      5          7           0        1.357315   -3.179861   -0.861563
      6          6           0        0.314945   -2.461600   -0.353867
      7          7           0        0.784488   -1.548216    0.522361
      8          6           0        2.868561    4.052313   -2.064154
      9          6           0        2.668024    4.147159   -0.526475
     10          6           0        1.560045    3.262437   -0.026397
     11          6           0        1.570092    1.977466    0.488838
     12          7           0        0.202715    3.616382   -0.075064
     13          6           0       -0.557844    2.582670    0.388911
     14          7           0        0.249113    1.560003    0.745155
     15          6           0       -4.253293   -0.020970   -3.106076
     16          6           0       -4.906405   -0.400654   -1.760839
     17          6           0       -3.927599   -0.459674   -0.618157
     18          6           0       -2.567248   -0.203249   -0.537925
     19          7           0       -4.300677   -0.821465    0.686408
     20          6           0       -3.208020   -0.780919    1.502064
     21          7           0       -2.123789   -0.404420    0.787302
     22          1           0        5.369135   -3.187297   -2.308589
     23          1           0        4.443096   -1.685590   -2.128412
     24          1           0        3.698551   -3.111348   -2.884514
     25          1           0        4.637712   -2.948252    0.067133
     26          1           0        3.893382   -4.361457   -0.664362
     27          1           0        2.817199   -1.101384    1.187159
     28          1           0        1.276663   -3.935658   -1.533684
     29          1           0       -0.718470   -2.611785   -0.619663
     30          1           0        3.113218    3.028007   -2.368751
     31          1           0        3.693163    4.704167   -2.371140
     32          1           0        1.971877    4.368577   -2.611482
     33          1           0        3.596998    3.860620   -0.021205
     34          1           0        2.470272    5.189913   -0.243677
     35          1           0        2.418868    1.338205    0.664318
     36          1           0       -0.155695    4.508847   -0.398589
     37          1           0       -1.633441    2.597166    0.455210
     38          1           0       -3.790809    0.973033   -3.063467
     39          1           0       -3.491249   -0.751514   -3.404485
     40          1           0       -5.013509    0.003407   -3.892848
     41          1           0       -5.405465   -1.375614   -1.859533
     42          1           0       -5.695957    0.326768   -1.521823
     43          1           0       -1.896298    0.106990   -1.321840
     44          1           0       -5.240281   -1.072045    0.977609
     45          1           0       -3.231537   -1.016153    2.554908
     46          8           0        0.987421   -0.106253    3.122390
     47          1           0        1.378384   -0.884382    3.567395
     48          1           0        1.202855    0.722223    3.595666
     49         25           0       -0.254221   -0.188251    1.492776
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2069375      0.1611052      0.1235724
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2127.9005269776 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13203 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000401   -0.000295   -0.000069 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9983 S= 0.6173
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35846881     A.U. after   45 cycles
            NFock= 45  Conv=0.89D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9942 S= 0.6154
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9942,   after     0.7563
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13203 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000033573   -0.000011144   -0.000060117
      3        6           0.000073957   -0.000165640   -0.000152439
      4        6          -0.000005887    0.000234503    0.000209269
      5        7          -0.000098307    0.000116826    0.000042818
      6        6           0.000028212    0.000103446    0.000049958
      7        7           0.000220335   -0.000345159   -0.000039216
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000016481   -0.000025755   -0.000018228
     10        6          -0.000086655   -0.000094648    0.000168357
     11        6           0.000058656    0.000221037   -0.000344818
     12        7           0.000056351   -0.000147044    0.000095909
     13        6           0.000024247    0.000061367   -0.000012217
     14        7           0.000016992   -0.000209604   -0.000066062
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000055169   -0.000012599   -0.000005407
     17        6          -0.000218169    0.000052678    0.000139616
     18        6           0.000036817    0.000119953    0.000031131
     19        7           0.000097753    0.000088856   -0.000045884
     20        6          -0.000026057    0.000052935    0.000134860
     21        7           0.000243089   -0.000307025   -0.000305364
     22        1          -0.000009022   -0.000015001   -0.000004001
     23        1           0.000002466   -0.000016110    0.000003409
     24        1          -0.000000628   -0.000008722    0.000009478
     25        1          -0.000001739   -0.000008843   -0.000007607
     26        1          -0.000017521    0.000000983    0.000006579
     27        1          -0.000079659   -0.000023399    0.000062453
     28        1           0.000043373    0.000001870   -0.000010003
     29        1           0.000007498   -0.000031393   -0.000029586
     30        1           0.000007978    0.000038448   -0.000016069
     31        1          -0.000013537    0.000029795    0.000003539
     32        1          -0.000011493    0.000010387    0.000020443
     33        1          -0.000021902   -0.000011852    0.000021158
     34        1          -0.000017931   -0.000010271   -0.000036626
     35        1          -0.000101297    0.000076404    0.000028590
     36        1           0.000014760    0.000000188   -0.000002367
     37        1           0.000006968    0.000014559   -0.000076694
     38        1          -0.000004099   -0.000019806   -0.000002144
     39        1          -0.000006052   -0.000000960    0.000018080
     40        1           0.000001091   -0.000014544    0.000015558
     41        1          -0.000032941   -0.000025494    0.000019121
     42        1           0.000018968   -0.000031588   -0.000040027
     43        1          -0.000005822   -0.000039834    0.000022648
     44        1          -0.000005324   -0.000003473   -0.000003416
     45        1          -0.000021663   -0.000019764    0.000000027
     46        8           0.000758751   -0.000053442    0.000457504
     47        1          -0.000215465    0.000185132   -0.000077386
     48        1          -0.000011484   -0.000235240    0.000028899
     49       25          -0.000857462    0.000444060   -0.000192827
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000857462 RMS     0.000142991

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000645769 RMS     0.000071261
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13
 DE= -2.15D-05 DEPred=-1.55D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 7.79D-02 DXNew= 2.4000D+00 2.3366D-01
 Trust test= 1.39D+00 RLast= 7.79D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00164   0.00230   0.00230   0.00230   0.00271
     Eigenvalues ---    0.00568   0.00730   0.00870   0.01113   0.01437
     Eigenvalues ---    0.01500   0.01589   0.01726   0.01844   0.01882
     Eigenvalues ---    0.01898   0.01908   0.01915   0.01979   0.01999
     Eigenvalues ---    0.02045   0.02106   0.02224   0.02268   0.02285
     Eigenvalues ---    0.02297   0.02655   0.02855   0.03057   0.03104
     Eigenvalues ---    0.03670   0.04001   0.04049   0.04115   0.04483
     Eigenvalues ---    0.05292   0.05303   0.05322   0.05343   0.05353
     Eigenvalues ---    0.05377   0.05559   0.05561   0.05571   0.05814
     Eigenvalues ---    0.08844   0.09454   0.09479   0.09510   0.11702
     Eigenvalues ---    0.12822   0.12897   0.12957   0.13004   0.13607
     Eigenvalues ---    0.14502   0.15780   0.15958   0.15990   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16003   0.16011   0.16025   0.16037
     Eigenvalues ---    0.16132   0.16540   0.17782   0.20224   0.22121
     Eigenvalues ---    0.22610   0.22755   0.22786   0.23116   0.23428
     Eigenvalues ---    0.23566   0.23585   0.24700   0.24910   0.24974
     Eigenvalues ---    0.25411   0.27319   0.27324   0.28190   0.31737
     Eigenvalues ---    0.31911   0.32016   0.33738   0.33749   0.33872
     Eigenvalues ---    0.33878   0.33966   0.33974   0.33978   0.33994
     Eigenvalues ---    0.34074   0.34133   0.34192   0.34198   0.34256
     Eigenvalues ---    0.34274   0.34333   0.36158   0.36224   0.36340
     Eigenvalues ---    0.36345   0.36365   0.36441   0.38800   0.39252
     Eigenvalues ---    0.39966   0.42765   0.42892   0.43164   0.45088
     Eigenvalues ---    0.45116   0.45146   0.45154   0.45273   0.45594
     Eigenvalues ---    0.50270   0.50557   0.51015   0.51573   0.53282
     Eigenvalues ---    0.53445   0.53608   0.555551000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-4.52217411D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25334    0.39075   -0.84569   -0.12485    0.32645
 Iteration  1 RMS(Cart)=  0.01129937 RMS(Int)=  0.00005273
 Iteration  2 RMS(Cart)=  0.00007344 RMS(Int)=  0.00001543
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001543
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00003   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00007   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00003   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00008   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00005   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00005   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00004   0.00000   0.00000   0.00000   5.93903
    R1        2.93605   0.00001  -0.00005   0.00007   0.00001   2.93606
    R2        2.06914   0.00001   0.00005  -0.00001   0.00004   2.06918
    R3        2.07155  -0.00002  -0.00003   0.00000  -0.00002   2.07154
    R4        2.07365   0.00001  -0.00004   0.00000  -0.00003   2.07361
    R5        2.84030   0.00001   0.00007   0.00007   0.00014   2.84044
    R6        2.07021   0.00000   0.00004  -0.00001   0.00002   2.07023
    R7        2.07602   0.00000  -0.00003   0.00000  -0.00003   2.07599
    R8        2.61590  -0.00006  -0.00026   0.00023  -0.00002   2.61588
    R9        2.65310  -0.00002   0.00008  -0.00031  -0.00023   2.65286
   R10        2.66439   0.00003   0.00050  -0.00010   0.00040   2.66479
   R11        2.03599   0.00000  -0.00008  -0.00001  -0.00009   2.03590
   R12        2.57737   0.00001  -0.00024   0.00028   0.00004   2.57741
   R13        1.91738   0.00000  -0.00001   0.00004   0.00003   1.91741
   R14        2.55114  -0.00006  -0.00006  -0.00019  -0.00024   2.55090
   R15        2.03631   0.00000   0.00005  -0.00008  -0.00002   2.03628
   R16        3.71759   0.00002  -0.00049   0.00007  -0.00042   3.71717
   R17        2.93588   0.00001   0.00011   0.00002   0.00013   2.93601
   R18        2.07168  -0.00004  -0.00008  -0.00001  -0.00008   2.07159
   R19        2.06933   0.00003   0.00002   0.00002   0.00004   2.06938
   R20        2.07322   0.00000   0.00005  -0.00002   0.00003   2.07325
   R21        2.84115  -0.00003   0.00012  -0.00024  -0.00012   2.84103
   R22        2.07043   0.00001   0.00004  -0.00003   0.00001   2.07044
   R23        2.07562   0.00000  -0.00007   0.00005  -0.00001   2.07560
   R24        2.61624  -0.00010  -0.00021   0.00004  -0.00016   2.61608
   R25        2.65235   0.00005   0.00004   0.00000   0.00004   2.65239
   R26        2.66241   0.00007   0.00050  -0.00018   0.00032   2.66273
   R27        2.03518   0.00003   0.00002   0.00004   0.00006   2.03524
   R28        2.57882  -0.00006  -0.00009  -0.00007  -0.00016   2.57867
   R29        1.91751   0.00000  -0.00003   0.00004   0.00001   1.91752
   R30        2.55214  -0.00001  -0.00005   0.00002  -0.00003   2.55210
   R31        2.03663   0.00001   0.00001  -0.00006  -0.00005   2.03658
   R32        3.71689  -0.00020  -0.00166  -0.00011  -0.00177   3.71513
   R33        2.91556  -0.00003  -0.00012  -0.00004  -0.00016   2.91540
   R34        2.07332  -0.00002   0.00000  -0.00004  -0.00005   2.07328
   R35        2.07307   0.00001   0.00000   0.00007   0.00006   2.07313
   R36        2.06796   0.00001   0.00001   0.00001   0.00002   2.06798
   R37        2.84544   0.00002   0.00001   0.00002   0.00003   2.84548
   R38        2.07814   0.00001   0.00002   0.00004   0.00006   2.07820
   R39        2.07841   0.00000   0.00002  -0.00003  -0.00002   2.07839
   R40        2.62035  -0.00004   0.00008   0.00001   0.00009   2.62044
   R41        2.65368   0.00005  -0.00016   0.00000  -0.00017   2.65351
   R42        2.66803   0.00013   0.00039   0.00010   0.00049   2.66852
   R43        2.03613   0.00001   0.00001   0.00000   0.00001   2.03614
   R44        2.57782  -0.00001  -0.00016   0.00016   0.00000   2.57782
   R45        1.91828   0.00000   0.00001   0.00000   0.00001   1.91828
   R46        2.55511  -0.00012  -0.00011  -0.00027  -0.00037   2.55474
   R47        2.03913   0.00000   0.00003  -0.00004  -0.00001   2.03912
   R48        3.79816   0.00015   0.00036   0.00069   0.00105   3.79922
   R49        1.84804  -0.00003   0.00017  -0.00005   0.00012   1.84816
   R50        1.84843  -0.00021  -0.00082   0.00002  -0.00080   1.84763
   R51        3.87465  -0.00065  -0.00480  -0.00206  -0.00687   3.86778
    A1        1.91492  -0.00002  -0.00022   0.00006  -0.00016   1.91476
    A2        1.94070   0.00001   0.00004   0.00005   0.00009   1.94079
    A3        1.95320   0.00000   0.00007  -0.00012  -0.00005   1.95315
    A4        1.88615   0.00001   0.00006  -0.00001   0.00005   1.88619
    A5        1.87740   0.00000   0.00012  -0.00005   0.00007   1.87747
    A6        1.88914   0.00000  -0.00006   0.00007   0.00000   1.88914
    A7        1.97139  -0.00006  -0.00007  -0.00008  -0.00014   1.97125
    A8        1.90927   0.00002   0.00009  -0.00013  -0.00004   1.90923
    A9        1.91316   0.00001  -0.00001   0.00006   0.00003   1.91319
   A10        1.89179   0.00002   0.00019  -0.00008   0.00011   1.89190
   A11        1.91771   0.00003  -0.00017   0.00028   0.00010   1.91782
   A12        1.85688  -0.00001  -0.00002  -0.00005  -0.00006   1.85681
   A13        2.30192  -0.00008  -0.00031  -0.00002  -0.00032   2.30160
   A14        2.15319   0.00009   0.00022   0.00011   0.00031   2.15351
   A15        1.82717  -0.00001   0.00003  -0.00013  -0.00010   1.82708
   A16        1.91393   0.00000  -0.00041   0.00055   0.00014   1.91407
   A17        2.23415  -0.00010  -0.00036  -0.00055  -0.00090   2.23324
   A18        2.13508   0.00010   0.00076  -0.00001   0.00076   2.13584
   A19        1.91323   0.00002   0.00045  -0.00038   0.00006   1.91330
   A20        2.18268   0.00003   0.00011   0.00011   0.00022   2.18290
   A21        2.18722  -0.00005  -0.00055   0.00026  -0.00029   2.18693
   A22        1.90932  -0.00003  -0.00054   0.00074   0.00020   1.90952
   A23        2.17455   0.00001   0.00005  -0.00023  -0.00017   2.17437
   A24        2.19932   0.00002   0.00048  -0.00051  -0.00003   2.19929
   A25        1.86110   0.00002   0.00048  -0.00077  -0.00029   1.86081
   A26        2.20130  -0.00002  -0.00113  -0.00034  -0.00144   2.19986
   A27        2.21961   0.00000   0.00075   0.00112   0.00185   2.22146
   A28        1.93997  -0.00001  -0.00027   0.00017  -0.00010   1.93987
   A29        1.91594  -0.00002  -0.00003  -0.00016  -0.00019   1.91575
   A30        1.95053   0.00003   0.00025   0.00006   0.00031   1.95084
   A31        1.88625   0.00001   0.00004   0.00001   0.00005   1.88630
   A32        1.88929   0.00000   0.00006   0.00003   0.00009   1.88937
   A33        1.87969  -0.00002  -0.00005  -0.00012  -0.00016   1.87953
   A34        1.96970  -0.00001  -0.00006  -0.00020  -0.00026   1.96944
   A35        1.90819  -0.00001  -0.00011  -0.00011  -0.00022   1.90798
   A36        1.91349   0.00002  -0.00012   0.00037   0.00024   1.91373
   A37        1.89395   0.00001   0.00033  -0.00021   0.00011   1.89407
   A38        1.91807   0.00000  -0.00005   0.00015   0.00010   1.91817
   A39        1.85689  -0.00001   0.00003   0.00001   0.00004   1.85693
   A40        2.29776  -0.00006   0.00022  -0.00012   0.00012   2.29788
   A41        2.15645   0.00007  -0.00002  -0.00010  -0.00013   2.15632
   A42        1.82759  -0.00002  -0.00024   0.00022  -0.00001   1.82757
   A43        1.91337   0.00001   0.00005   0.00004   0.00009   1.91346
   A44        2.23607  -0.00014  -0.00072  -0.00035  -0.00107   2.23501
   A45        2.13343   0.00012   0.00068   0.00028   0.00096   2.13439
   A46        1.91363   0.00003   0.00043  -0.00046  -0.00003   1.91360
   A47        2.18271   0.00000  -0.00021   0.00028   0.00006   2.18277
   A48        2.18681  -0.00003  -0.00022   0.00018  -0.00004   2.18676
   A49        1.90739  -0.00001  -0.00028   0.00048   0.00020   1.90759
   A50        2.17359   0.00003   0.00006  -0.00013  -0.00007   2.17352
   A51        2.20221  -0.00001   0.00023  -0.00035  -0.00013   2.20208
   A52        1.86279  -0.00001   0.00003  -0.00028  -0.00025   1.86254
   A53        2.18030   0.00014   0.00008   0.00060   0.00070   2.18100
   A54        2.24007  -0.00013  -0.00011  -0.00030  -0.00044   2.23963
   A55        1.94715   0.00000  -0.00002   0.00002   0.00001   1.94716
   A56        1.94696   0.00002   0.00010   0.00006   0.00016   1.94712
   A57        1.91589   0.00001  -0.00003   0.00003   0.00000   1.91588
   A58        1.89766  -0.00001  -0.00003  -0.00004  -0.00007   1.89759
   A59        1.87609   0.00000   0.00014   0.00010   0.00024   1.87633
   A60        1.87741  -0.00002  -0.00016  -0.00018  -0.00034   1.87707
   A61        1.97812   0.00008   0.00038   0.00007   0.00045   1.97857
   A62        1.90925  -0.00002  -0.00019  -0.00002  -0.00020   1.90905
   A63        1.90774   0.00000   0.00006   0.00012   0.00018   1.90792
   A64        1.90536  -0.00003  -0.00014  -0.00008  -0.00022   1.90514
   A65        1.90462  -0.00004  -0.00007  -0.00009  -0.00015   1.90447
   A66        1.85468   0.00001  -0.00008  -0.00001  -0.00009   1.85459
   A67        2.31093   0.00021   0.00031   0.00037   0.00067   2.31161
   A68        2.14409  -0.00020  -0.00031  -0.00039  -0.00070   2.14339
   A69        1.82816  -0.00001   0.00001   0.00002   0.00003   1.82818
   A70        1.91357  -0.00002  -0.00025   0.00014  -0.00011   1.91347
   A71        2.24216   0.00000  -0.00002  -0.00006  -0.00009   2.24207
   A72        2.12745   0.00002   0.00028  -0.00008   0.00020   2.12764
   A73        1.91242   0.00000   0.00026  -0.00026   0.00000   1.91242
   A74        2.18464   0.00000   0.00005   0.00011   0.00016   2.18479
   A75        2.18613  -0.00001  -0.00031   0.00015  -0.00016   2.18597
   A76        1.91187   0.00003  -0.00017   0.00037   0.00020   1.91207
   A77        2.16454   0.00001   0.00014  -0.00011   0.00003   2.16457
   A78        2.20677  -0.00003   0.00003  -0.00026  -0.00023   2.20655
   A79        1.85876   0.00000   0.00015  -0.00027  -0.00012   1.85864
   A80        2.22220  -0.00015  -0.00090  -0.00116  -0.00207   2.22012
   A81        2.20222   0.00015   0.00075   0.00144   0.00220   2.20442
   A82        1.94519  -0.00022  -0.00028  -0.00079  -0.00094   1.94425
   A83        2.17966   0.00026  -0.00394  -0.00115  -0.00495   2.17471
   A84        2.15532  -0.00003   0.00449   0.00192   0.00655   2.16187
   A85        1.86695   0.00005   0.00056   0.00019   0.00079   1.86773
   A86        1.81691  -0.00013  -0.00142  -0.00200  -0.00344   1.81348
   A87        1.67093   0.00020  -0.00264   0.00345   0.00082   1.67174
   A88        1.77238   0.00007  -0.00013   0.00112   0.00098   1.77335
   A89        1.68262   0.00002  -0.00144   0.00094  -0.00051   1.68210
   A90        2.58028  -0.00015   0.00468  -0.00302   0.00166   2.58194
    D1        3.12379   0.00000  -0.00004  -0.00015  -0.00019   3.12360
    D2        1.01510   0.00001  -0.00030   0.00009  -0.00021   1.01489
    D3       -1.01470   0.00001  -0.00032   0.00019  -0.00013  -1.01483
    D4        1.03823  -0.00001   0.00000  -0.00021  -0.00020   1.03803
    D5       -1.07045   0.00000  -0.00026   0.00004  -0.00022  -1.07068
    D6       -3.10026   0.00000  -0.00028   0.00013  -0.00015  -3.10040
    D7       -1.07683  -0.00001   0.00000  -0.00025  -0.00024  -1.07706
    D8        3.09767   0.00000  -0.00026   0.00000  -0.00026   3.09741
    D9        1.06787   0.00000  -0.00028   0.00009  -0.00018   1.06769
   D10       -1.80057   0.00003   0.00620   0.00293   0.00912  -1.79145
   D11        1.28798  -0.00001   0.00465   0.00169   0.00634   1.29432
   D12        0.31803   0.00002   0.00640   0.00266   0.00906   0.32709
   D13       -2.87660  -0.00002   0.00485   0.00142   0.00627  -2.87033
   D14        2.34045   0.00004   0.00639   0.00272   0.00910   2.34956
   D15       -0.85418  -0.00001   0.00485   0.00147   0.00632  -0.84786
   D16        3.08926   0.00006   0.00000   0.00063   0.00063   3.08989
   D17       -0.04463   0.00000   0.00028   0.00108   0.00135  -0.04328
   D18       -0.00655   0.00010   0.00133   0.00169   0.00302  -0.00352
   D19       -3.14044   0.00003   0.00160   0.00215   0.00374  -3.13670
   D20       -3.09591  -0.00003   0.00062  -0.00054   0.00007  -3.09584
   D21        0.05630   0.00001   0.00049   0.00054   0.00103   0.05733
   D22        0.00488  -0.00006  -0.00058  -0.00150  -0.00208   0.00279
   D23       -3.12610  -0.00002  -0.00071  -0.00042  -0.00113  -3.12723
   D24        0.00592  -0.00010  -0.00160  -0.00130  -0.00290   0.00302
   D25       -3.08650  -0.00006  -0.00398  -0.00157  -0.00558  -3.09208
   D26        3.14033  -0.00004  -0.00185  -0.00173  -0.00358   3.13675
   D27        0.04791   0.00000  -0.00424  -0.00200  -0.00625   0.04165
   D28       -0.00134   0.00000  -0.00040   0.00074   0.00034  -0.00100
   D29        3.14119   0.00005   0.00027   0.00153   0.00180  -3.14020
   D30        3.12960  -0.00004  -0.00027  -0.00034  -0.00062   3.12898
   D31       -0.01106   0.00001   0.00040   0.00044   0.00084  -0.01021
   D32       -0.00274   0.00006   0.00120   0.00033   0.00154  -0.00120
   D33        3.08901   0.00002   0.00358   0.00055   0.00413   3.09314
   D34        3.13790   0.00001   0.00052  -0.00047   0.00005   3.13795
   D35       -0.05354  -0.00003   0.00289  -0.00025   0.00265  -0.05089
   D36        1.15327  -0.00005  -0.00207   0.00030  -0.00177   1.15150
   D37        3.02089  -0.00001  -0.00258   0.00082  -0.00177   3.01912
   D38       -0.56598  -0.00015   0.00022  -0.00183  -0.00160  -0.56758
   D39       -1.92919  -0.00001  -0.00494   0.00004  -0.00490  -1.93409
   D40       -0.06157   0.00003  -0.00545   0.00056  -0.00490  -0.06647
   D41        2.63475  -0.00010  -0.00265  -0.00209  -0.00474   2.63001
   D42       -1.04264   0.00000  -0.00125   0.00021  -0.00104  -1.04367
   D43        1.06693   0.00000  -0.00095  -0.00027  -0.00121   1.06571
   D44        3.09632  -0.00001  -0.00105  -0.00011  -0.00115   3.09517
   D45       -3.12852   0.00000  -0.00111   0.00020  -0.00091  -3.12943
   D46       -1.01896   0.00000  -0.00081  -0.00028  -0.00109  -1.02005
   D47        1.01044  -0.00001  -0.00091  -0.00012  -0.00103   1.00941
   D48        1.07025   0.00001  -0.00119   0.00041  -0.00078   1.06947
   D49       -3.10337   0.00001  -0.00089  -0.00007  -0.00096  -3.10433
   D50       -1.07398   0.00000  -0.00099   0.00009  -0.00090  -1.07488
   D51        1.64728   0.00002   0.00076   0.00396   0.00472   1.65200
   D52       -1.42866   0.00000   0.00131   0.00393   0.00525  -1.42341
   D53       -0.47038   0.00003   0.00071   0.00438   0.00508  -0.46529
   D54        2.73688   0.00002   0.00125   0.00435   0.00561   2.74248
   D55       -2.49423   0.00004   0.00052   0.00440   0.00492  -2.48932
   D56        0.71302   0.00002   0.00107   0.00437   0.00544   0.71846
   D57       -3.08347   0.00007   0.00167   0.00061   0.00227  -3.08119
   D58        0.03169  -0.00004   0.00206  -0.00076   0.00130   0.03298
   D59        0.00156   0.00009   0.00119   0.00063   0.00182   0.00338
   D60        3.11672  -0.00002   0.00159  -0.00074   0.00084   3.11756
   D61        3.08841   0.00000  -0.00059   0.00022  -0.00037   3.08804
   D62       -0.06201  -0.00002  -0.00095  -0.00062  -0.00158  -0.06359
   D63       -0.00247  -0.00001  -0.00018   0.00021   0.00003  -0.00244
   D64        3.13029  -0.00003  -0.00055  -0.00063  -0.00118   3.12911
   D65       -0.00012  -0.00014  -0.00179  -0.00124  -0.00302  -0.00314
   D66       -3.13476  -0.00015  -0.00173  -0.00349  -0.00521  -3.13996
   D67       -3.11712  -0.00003  -0.00212   0.00005  -0.00208  -3.11919
   D68        0.03143  -0.00004  -0.00206  -0.00220  -0.00426   0.02717
   D69        0.00251  -0.00007  -0.00094  -0.00100  -0.00194   0.00056
   D70       -3.14035  -0.00001   0.00010  -0.00084  -0.00074  -3.14109
   D71       -3.13023  -0.00006  -0.00057  -0.00016  -0.00073  -3.13096
   D72        0.01010   0.00001   0.00047   0.00000   0.00047   0.01057
   D73       -0.00146   0.00013   0.00165   0.00136   0.00300   0.00154
   D74        3.13287   0.00014   0.00159   0.00371   0.00529   3.13815
   D75        3.14143   0.00006   0.00058   0.00119   0.00177  -3.13999
   D76       -0.00743   0.00007   0.00052   0.00354   0.00406  -0.00338
   D77       -0.79886  -0.00015  -0.00740  -0.00700  -0.01441  -0.81328
   D78       -2.69787  -0.00006  -0.00597  -0.00531  -0.01129  -2.70916
   D79        0.91182   0.00007  -0.01057  -0.00302  -0.01359   0.89823
   D80        2.35122  -0.00017  -0.00733  -0.00975  -0.01708   2.33414
   D81        0.45221  -0.00007  -0.00590  -0.00806  -0.01396   0.43826
   D82       -2.22128   0.00006  -0.01050  -0.00576  -0.01626  -2.23754
   D83       -1.06520   0.00000   0.00034   0.00020   0.00054  -1.06466
   D84        3.08741   0.00000   0.00039   0.00027   0.00066   3.08807
   D85        1.06332   0.00000   0.00056   0.00023   0.00078   1.06410
   D86        1.06099   0.00000   0.00036   0.00021   0.00057   1.06155
   D87       -1.06959   0.00000   0.00041   0.00028   0.00069  -1.06890
   D88       -3.09368   0.00000   0.00057   0.00024   0.00081  -3.09287
   D89        3.14024   0.00000   0.00020   0.00004   0.00024   3.14048
   D90        1.00967  -0.00001   0.00025   0.00011   0.00036   1.01003
   D91       -1.01442  -0.00001   0.00041   0.00007   0.00048  -1.01394
   D92        0.03651  -0.00003  -0.00780  -0.00767  -0.01547   0.02105
   D93       -3.11018  -0.00004  -0.00647  -0.00827  -0.01474  -3.12492
   D94        2.16926  -0.00003  -0.00788  -0.00771  -0.01558   2.15367
   D95       -0.97744  -0.00003  -0.00655  -0.00831  -0.01485  -0.99230
   D96       -2.09375  -0.00005  -0.00808  -0.00781  -0.01589  -2.10964
   D97        1.04274  -0.00006  -0.00675  -0.00841  -0.01517   1.02757
   D98        3.13668   0.00003   0.00024   0.00124   0.00147   3.13815
   D99       -0.00122  -0.00001  -0.00034   0.00014  -0.00020  -0.00142
   D100      -0.00048   0.00003  -0.00092   0.00176   0.00084   0.00036
   D101      -3.13837  -0.00001  -0.00150   0.00066  -0.00083  -3.13921
   D102      -3.13797  -0.00002  -0.00018  -0.00100  -0.00118  -3.13915
   D103       0.00079   0.00000  -0.00031  -0.00030  -0.00062   0.00017
   D104      -0.00027  -0.00003   0.00083  -0.00145  -0.00063  -0.00090
   D105       3.13848   0.00000   0.00070  -0.00076  -0.00006   3.13843
   D106       0.00105  -0.00003   0.00069  -0.00144  -0.00076   0.00029
   D107       3.13813   0.00001   0.00203   0.00022   0.00224   3.14037
   D108       3.13924   0.00001   0.00122  -0.00044   0.00078   3.14002
   D109      -0.00687   0.00004   0.00256   0.00123   0.00378  -0.00309
   D110       0.00096   0.00001  -0.00043   0.00060   0.00017   0.00113
   D111       3.14062   0.00002  -0.00020   0.00048   0.00027   3.14090
   D112      -3.13780  -0.00001  -0.00030  -0.00009  -0.00040  -3.13819
   D113       0.00187   0.00000  -0.00008  -0.00022  -0.00029   0.00157
   D114      -0.00122   0.00001  -0.00015   0.00050   0.00035  -0.00086
   D115      -3.13836  -0.00002  -0.00147  -0.00113  -0.00260  -3.14096
   D116      -3.14082   0.00000  -0.00038   0.00063   0.00025  -3.14058
   D117       0.00522  -0.00003  -0.00170  -0.00100  -0.00270   0.00251
   D118      -1.10502  -0.00005   0.00107  -0.00045   0.00060  -1.10442
   D119       0.83240  -0.00002   0.00118  -0.00049   0.00070   0.83310
   D120       2.97240  -0.00003   0.00351   0.00009   0.00361   2.97601
   D121       2.03121  -0.00002   0.00266   0.00151   0.00416   2.03537
   D122      -2.31456   0.00002   0.00278   0.00148   0.00426  -2.31030
   D123      -0.17455   0.00001   0.00511   0.00205   0.00717  -0.16738
   D124      -0.75600   0.00013   0.01983  -0.00015   0.01969  -0.73631
   D125      -2.63824   0.00005   0.01987  -0.00100   0.01884  -2.61940
   D126       1.48328   0.00004   0.01742  -0.00173   0.01569   1.49896
   D127       2.47613   0.00005   0.00908   0.00014   0.00924   2.48537
   D128       0.59389  -0.00003   0.00912  -0.00070   0.00840   0.60228
   D129      -1.56778  -0.00004   0.00667  -0.00143   0.00524  -1.56254
         Item               Value     Threshold  Converged?
 Maximum Force            0.000646     0.000450     NO 
 RMS     Force            0.000072     0.000300     YES
 Maximum Displacement     0.057651     0.001800     NO 
 RMS     Displacement     0.011303     0.001200     NO 
 Predicted change in Energy=-1.284848D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.947692   -3.339689    0.343883
      3          6           0       -2.599779   -2.758130    0.021062
      4          6           0       -2.218617   -1.705386   -0.792958
      5          7           0       -1.404678   -3.207515    0.604620
      6          6           0       -0.362930   -2.449627    0.156724
      7          7           0       -0.824144   -1.516254   -0.702501
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.869919    4.107660    0.443788
     10          6           0       -1.726326    3.260248   -0.040283
     11          6           0       -1.691858    1.996488   -0.604378
     12          7           0       -0.378634    3.632616    0.082646
     13          6           0        0.418968    2.629580   -0.386189
     14          7           0       -0.353784    1.608378   -0.815014
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.750917   -0.323460    1.813388
     17          6           0        3.814836   -0.365492    0.634701
     18          6           0        2.452482   -0.137355    0.512972
     19          7           0        4.243074   -0.674988   -0.666277
     20          6           0        3.179660   -0.632745   -1.519626
     21          7           0        2.061729   -0.305301   -0.833573
     22          1           0       -5.464355   -3.344370    1.912326
     23          1           0       -4.568447   -1.817345    1.808315
     24          1           0       -3.817210   -3.247397    2.549496
     25          1           0       -4.656245   -3.019478   -0.427855
     26          1           0       -3.904396   -4.436041    0.289212
     27          1           0       -2.845585   -1.086989   -1.413592
     28          1           0       -1.328369   -3.984883    1.252224
     29          1           0        0.664600   -2.587829    0.450333
     30          1           0       -3.370132    2.916176    2.225536
     31          1           0       -3.978977    4.581654    2.262859
     32          1           0       -2.263442    4.265405    2.562633
     33          1           0       -3.772129    3.823384   -0.109032
     34          1           0       -2.680176    5.163015    0.205830
     35          1           0       -2.521905    1.352807   -0.842356
     36          1           0       -0.049973    4.517466    0.455013
     37          1           0        1.495998    2.663320   -0.404259
     38          1           0        3.573253    1.006085    3.107004
     39          1           0        3.282445   -0.729288    3.396585
     40          1           0        4.777164    0.030342    3.956759
     41          1           0        5.257204   -1.295228    1.906978
     42          1           0        5.540252    0.417687    1.620257
     43          1           0        1.746533    0.130609    1.281603
     44          1           0        5.198211   -0.894364   -0.930930
     45          1           0        3.246517   -0.832510   -2.577919
     46          8           0       -0.974913    0.001563   -3.260501
     47          1           0       -1.343962   -0.773218   -3.729548
     48          1           0       -1.191272    0.835136   -3.723415
     49         25           0        0.212741   -0.104123   -1.596931
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553698   0.000000
     3  C    2.548349   1.503095   0.000000
     4  C    3.598981   2.636864   1.384262   0.000000
     5  N    3.287456   2.559761   1.403835   2.207286   0.000000
     6  C    4.430269   3.698346   2.262095   2.213451   1.363908
     7  N    4.607746   3.765154   2.284443   1.410145   2.214938
     8  C    6.996060   7.517228   7.009368   6.363039   7.492225
     9  C    7.312226   7.525595   6.884093   5.978732   7.462210
    10  C    6.983269   6.974325   6.081739   5.046423   6.507789
    11  C    6.106671   5.870500   4.880767   3.743916   5.350308
    12  N    7.893109   7.837057   6.766011   5.713710   6.936326
    13  C    7.689753   7.431884   6.189192   5.090604   6.195084
    14  N    6.626214   6.224354   4.980954   3.802514   5.129577
    15  C    9.117422   9.110165   7.849113   7.595972   6.822417
    16  C    9.581483   9.323244   7.948131   7.568168   6.904364
    17  C    8.741207   8.317887   6.873757   6.343191   5.943174
    18  C    7.561241   7.158614   5.712773   5.097385   4.930716
    19  N    9.315734   8.672353   7.185858   6.544557   6.318700
    20  C    8.625341   7.848525   6.347668   5.551576   5.670803
    21  N    7.491735   6.834255   5.336330   4.503693   4.744177
    22  H    1.094962   2.181812   3.482292   4.532068   4.267294
    23  H    1.096210   2.201688   2.820462   3.507258   3.659356
    24  H    1.097309   2.211396   2.848596   4.013140   3.099103
    25  H    2.178160   1.095519   2.121057   2.793236   3.416731
    26  H    2.183333   1.098568   2.142270   3.386653   2.803097
    27  H    3.989272   3.062354   2.216159   1.077353   3.262824
    28  H    3.361792   2.846438   2.153408   3.189265   1.014650
    29  H    5.308795   4.674383   3.296884   3.261505   2.165577
    30  H    5.947412   6.558204   6.136033   5.638805   6.632493
    31  H    7.523720   8.150528   7.797452   7.208588   8.369463
    32  H    7.551081   8.099198   7.476814   6.849259   7.772762
    33  H    7.015475   7.179524   6.686378   5.783464   7.453031
    34  H    8.408800   8.597768   7.923707   6.955972   8.476538
    35  H    5.351007   5.045745   4.201351   3.073591   4.913091
    36  H    8.738613   8.771513   7.721665   6.707036   7.844293
    37  H    8.443146   8.138156   6.807966   5.747612   6.625591
    38  H    9.053363   9.115108   7.861213   7.490496   6.985424
    39  H    8.226244   8.270916   7.078905   6.983317   5.992144
    40  H    9.957539  10.026619   8.813885   8.632121   7.741816
    41  H    9.866515   9.557887   8.211513   7.959007   7.052209
    42  H   10.553738  10.284361   8.882755   8.398279   7.899725
    43  H    6.939060   6.733980   5.368818   4.837054   4.640206
    44  H   10.235324   9.552607   8.073942   7.462314   7.162871
    45  H    9.087060   8.159627   6.681459   5.815126   6.115784
    46  O    6.761552   5.743950   4.585275   3.247960   5.042027
    47  H    6.653917   5.473484   4.425384   3.202737   4.971368
    48  H    7.391826   6.447474   5.377411   4.012140   5.926251
    49  Mn   6.400805   5.616479   4.191887   3.020251   4.134478
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349878   0.000000
     8  C    7.208040   6.510112   0.000000
     9  C    7.026052   6.093241   1.553667   0.000000
    10  C    5.873698   4.905857   2.547055   1.503408   0.000000
    11  C    4.702475   3.619657   3.538492   2.635057   1.384370
    12  N    6.082714   5.227408   3.351641   2.561755   1.403583
    13  C    5.167636   4.339737   4.460911   3.700049   2.262671
    14  N    4.172740   3.161838   4.578389   3.763234   2.283146
    15  C    5.868231   6.391611   8.270311   8.476385   7.346505
    16  C    5.780705   6.231674   8.969542   8.921197   7.631103
    17  C    4.693165   4.963113   8.287742   8.045588   6.656281
    18  C    3.660609   3.756995   7.073686   6.808295   5.414077
    19  N    5.004193   5.136705   9.096694   8.642953   7.177165
    20  C    4.319855   4.180756   8.545820   7.932454   6.435258
    21  N    3.384936   3.132387   7.277323   6.739957   5.262301
    22  H    5.468751   5.631242   7.662924   8.026236   7.836231
    23  H    4.562226   4.518259   5.950248   6.312893   6.105483
    24  H    4.277131   4.746660   7.257872   7.708971   7.309459
    25  H    4.370243   4.125544   7.529994   7.399109   6.940432
    26  H    4.062682   4.358510   8.591650   8.607489   8.005337
    27  H    3.238248   2.185439   6.077102   5.516778   4.694378
    28  H    2.118774   3.188937   8.172888   8.277632   7.370269
    29  H    1.077554   2.166484   7.714444   7.571158   6.336973
    30  H    6.489614   5.890831   1.096240   2.201016   2.820358
    31  H    8.182329   7.478690   1.095067   2.182590   3.482099
    32  H    7.381870   6.794134   1.097116   2.209571   2.841480
    33  H    7.144504   6.128178   2.177291   1.095631   2.123007
    34  H    7.957660   6.991606   2.183553   1.098362   2.142644
    35  H    4.485291   3.336684   3.877664   3.060147   2.216889
    36  H    6.980494   6.192331   3.478356   2.849589   2.153155
    37  H    5.469236   4.789660   5.357623   4.676165   3.297298
    38  H    6.011624   6.341263   7.412226   7.630659   6.562942
    39  H    5.171558   5.855415   8.069371   8.364607   7.267479
    40  H    6.856462   7.448175   9.049748   9.351115   8.288789
    41  H    5.998494   6.621256   9.895901   9.868245   8.562353
    42  H    6.723910   7.045627   9.371444   9.259101   7.977512
    43  H    3.517500   3.641045   6.235802   6.150650   4.858269
    44  H    5.876063   6.058686  10.064419   9.591914   8.124239
    45  H    4.808477   4.533760   9.178951   8.422991   6.922387
    46  O    4.249739   2.978232   6.899928   5.845754   4.642570
    47  H    4.344639   3.159957   7.616022   6.600625   5.479573
    48  H    5.150853   3.845743   6.773633   5.558134   4.442174
    49  Mn   2.984642   1.967040   6.353012   5.604145   4.183554
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207595   0.000000
    13  C    2.214497   1.364572   0.000000
    14  N    1.409056   2.214487   1.350515   0.000000
    15  C    7.133193   6.481979   5.695226   6.128190   0.000000
    16  C    7.262031   6.705095   5.685452   6.057926   1.542763
    17  C    6.118655   5.820208   4.641615   4.834794   2.547532
    18  C    4.793466   4.734245   3.549591   3.561778   3.078713
    19  N    6.508766   6.362116   5.061858   5.134880   3.876373
    20  C    5.610903   5.781179   4.421409   4.243151   4.786453
    21  N    4.409102   4.722501   3.392984   3.081755   4.455541
    22  H    7.006447   8.825567   8.693949   7.621419  10.161393
    23  H    5.351745   7.087634   7.033157   6.031651   8.907866
    24  H    6.477837   8.077359   7.816797   6.847904   8.534235
    25  H    5.829122   7.925208   7.594168   6.330727   9.884005
    26  H    6.860850   8.807775   8.310875   7.096560   9.548569
    27  H    3.390243   5.531659   5.052301   3.719189   8.334884
    28  H    6.273428   7.765063   7.034821   6.042173   6.961912
    29  H    5.261299   6.318027   5.289750   4.499595   5.046304
    30  H    3.416261   3.748910   4.610913   4.478128   8.015329
    31  H    4.487209   4.314681   5.492720   5.608538   9.274246
    32  H    3.937595   3.178562   4.308921   4.702668   7.628626
    33  H    2.812552   3.404254   4.366610   4.133975   9.283674
    34  H    3.414689   2.766657   4.046415   4.369172   8.963851
    35  H    1.077004   3.262939   3.238360   2.183303   7.797573
    36  H    3.189581   1.014709   2.119349   3.188741   6.652643
    37  H    3.262995   2.165838   1.077709   2.168713   5.107684
    38  H    6.517411   5.626972   4.978719   5.582706   1.097131
    39  H    6.941271   6.588770   5.812992   6.035264   1.097052
    40  H    8.155853   7.386974   6.679154   7.182384   1.094330
    41  H    8.088991   7.705485   6.638619   6.879198   2.171534
    42  H    7.729491   6.908924   5.928393   6.487523   2.170780
    43  H    4.342921   4.268241   3.284633   3.315258   2.960380
    44  H    7.479085   7.254108   5.962892   6.091125   4.330485
    45  H    6.023757   6.337009   4.978432   4.693393   5.838367
    46  O    3.398342   4.971592   4.136550   2.991331   8.136978
    47  H    4.190345   5.905595   5.085765   3.891909   8.769430
    48  H    3.365667   4.792951   4.117035   3.123793   8.674227
    49  Mn   3.004201   4.139315   2.996925   1.965961   6.096905
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505761   0.000000
    18  C    2.647361   1.386677   0.000000
    19  N    2.555428   1.404180   2.210407   0.000000
    20  C    3.697768   2.261857   2.214871   1.364126   0.000000
    21  N    3.773389   2.287539   1.412118   2.218767   1.351909
    22  H   10.653050   9.829009   8.655602  10.392737   9.687631
    23  H    9.438340   8.588636   7.334420   9.223421   8.515376
    24  H    9.083175   8.379733   7.288952   9.051335   8.505900
    25  H   10.039242   8.940463   7.728246   9.206050   8.263768
    26  H    9.703138   8.733571   7.677153   9.024398   8.241408
    27  H    8.288740   7.005516   5.716902   7.139840   6.043273
    28  H    7.118894   6.319326   5.444704   6.758478   6.264368
    29  H    4.866547   3.859632   3.034019   4.208474   3.745479
    30  H    8.753087   8.057534   6.794097   8.900559   8.337916
    31  H   10.023633   9.373829   8.166689  10.188928   9.630328
    32  H    8.415478   7.880837   6.769442   8.784537   8.383559
    33  H    9.671315   8.698383   7.404062   9.208114   8.377006
    34  H    9.375862   8.540111   7.384608   9.098035   8.420552
    35  H    7.921918   6.729675   5.366751   7.064552   6.075274
    36  H    6.951855   6.229953   5.285168   6.830017   6.391745
    37  H    4.943006   3.953499   3.098380   4.331211   3.865593
    38  H    2.197276   2.837581   3.048374   4.184772   4.924061
    39  H    2.197185   2.836157   3.058504   4.175237   4.918233
    40  H    2.172534   3.481211   4.158357   4.706931   5.743039
    41  H    1.099736   2.136241   3.339220   2.834572   4.061612
    42  H    1.099839   2.135826   3.326932   2.846901   4.066285
    43  H    3.084688   2.223168   1.077480   3.267406   3.237815
    44  H    2.838535   2.155141   3.193265   1.015112   2.118857
    45  H    4.669682   3.295758   3.266090   2.161554   1.079055
    46  O    7.657357   6.184579   5.099552   5.866439   4.549007
    47  H    8.250695   6.769498   5.728550   6.372461   5.036531
    48  H    8.204153   6.745057   5.671830   6.415503   5.110421
    49  Mn   5.680971   4.245419   3.077213   4.175595   3.014635
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.568421   0.000000
    23  H    7.295552   1.773492   0.000000
    24  H    7.393443   1.768750   1.777289   0.000000
    25  H    7.256896   2.497007   2.540333   3.101701   0.000000
    26  H    7.342909   2.501942   3.099388   2.555261   1.756734
    27  H    5.002918   4.797442   3.725904   4.617086   2.825717
    28  H    5.420575   4.237023   3.937710   2.901918   3.850900
    29  H    2.968218   6.346169   5.461002   4.992808   5.410076
    30  H    7.017205   6.608957   4.900639   6.188252   6.627712
    31  H    8.364230   8.071621   6.442148   7.835966   8.091714
    32  H    7.150711   8.281149   6.548427   7.671803   8.230313
    33  H    7.183655   7.637160   6.010671   7.554188   6.907103
    34  H    7.312215   9.112594   7.406683   8.804581   8.441540
    35  H    4.874330   6.189487   4.611318   5.860405   4.883041
    36  H    5.420223   9.656488   7.897966   8.880992   8.877090
    37  H    3.052388   9.481847   7.858075   8.478881   8.375252
    38  H    4.419568  10.101093   8.714679   8.545283   9.819624
    39  H    4.423138   9.249226   8.083500   7.580470   9.104620
    40  H    5.516659  10.975294   9.765767   9.305225  10.840454
    41  H    4.324539  10.915624   9.840008   9.304234  10.329616
    42  H    4.317883  11.633561  10.354541  10.092492  10.953420
    43  H    2.182507   8.029333   6.629549   6.631268   7.337633
    44  H    3.192803  11.303846  10.185429   9.946252  10.093537
    45  H    2.173573  10.116869   9.015687   9.056396   8.476984
    46  O    3.899402   7.622893   6.474165   7.238125   5.541009
    47  H    4.494925   7.444408   6.492722   7.187831   5.188264
    48  H    4.498199   8.215174   7.002928   7.931711   6.142052
    49  Mn   2.010459   7.419130   6.114784   6.581301   5.794226
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.903430   0.000000
    28  H    2.786907   4.219751   0.000000
    29  H    4.931285   4.248309   2.562560   0.000000
    30  H    7.621672   5.435415   7.262282   7.051558   0.000000
    31  H    9.231450   6.850867   9.024004   8.732098   1.773669
    32  H    9.142010   6.693085   8.405878   7.746099   1.777306
    33  H    8.270079   5.164507   8.294216   7.816720   2.536698
    34  H    9.677166   6.458517   9.306253   8.445287   3.098957
    35  H    6.058257   2.526595   5.856852   5.230054   3.546205
    36  H    9.749326   6.535828   8.634800   7.141138   4.089295
    37  H    8.946848   5.825196   7.410775   5.384804   5.537054
    38  H    9.668088   8.125160   7.237117   5.332390   7.255069
    39  H    8.662936   7.798621   6.037945   4.357486   7.675776
    40  H   10.429236   9.391240   7.791924   6.005250   8.814964
    41  H    9.819206   8.759266   7.143719   4.988452   9.605640
    42  H   10.701950   9.043812   8.166763   5.845839   9.273820
    43  H    7.332949   5.462066   5.137428   3.041627   5.901749
    44  H    9.843255   8.060565   7.544117   5.032826   9.894442
    45  H    8.505377   6.207586   6.748113   4.349454   8.994769
    46  O    6.393330   2.845248   6.031697   4.812820   6.657976
    47  H    6.010202   2.777945   5.927317   4.979813   7.292463
    48  H    7.158737   3.430248   6.928806   5.707987   6.668446
    49  Mn   6.266886   3.217607   5.054997   3.250270   6.047349
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770011   0.000000
    33  H    2.498724   3.099889   0.000000
    34  H    2.501246   2.556147   1.756733   0.000000
    35  H    4.710719   4.488205   2.864364   3.954925   0.000000
    36  H    4.325448   3.066763   3.828099   2.719704   4.220034
    37  H    6.385050   5.050000   5.402413   4.905212   4.248872
    38  H    8.398420   6.707199   8.499101   8.049985   7.271080
    39  H    9.067507   7.509946   9.098527   8.969559   7.482928
    40  H   10.012679   8.333635  10.198443   9.799271   8.834977
    41  H   10.953147   9.376067  10.573238  10.373274   8.665187
    42  H   10.409961   8.751608  10.065270   9.596571   8.481585
    43  H    7.318205   5.900633   6.784253   6.788088   4.921842
    44  H   11.153826   9.721340  10.168563  10.002652   8.041008
    45  H   10.244710   9.098003   8.776911   8.878135   6.408002
    46  O    7.778762   7.331408   5.688805   6.447012   3.172770
    47  H    8.457357   8.113243   6.335052   7.246484   3.774044
    48  H    7.592310   7.240904   5.352964   6.032109   3.215442
    49  Mn   7.377329   6.521214   5.789503   6.273887   3.189093
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562466   0.000000
    38  H    5.700055   4.403452   0.000000
    39  H    6.876502   5.398852   1.783241   0.000000
    40  H    7.463093   6.059464   1.767359   1.767772   0.000000
    41  H    8.003858   5.929469   3.093831   2.537497   2.487805
    42  H    7.029694   5.049508   2.534898   3.093313   2.488288
    43  H    4.811985   3.052789   2.726802   2.751653   4.043666
    44  H    7.664997   5.161481   4.749431   4.735482   4.992180
    45  H    6.977663   4.473248   5.983773   5.975504   6.766787
    46  O    5.920637   4.620440   7.889233   7.935744   9.229087
    47  H    6.868500   5.561719   8.607169   8.496313   9.858661
    48  H    5.685190   4.645479   8.329738   8.553125   9.759866
    49  Mn   5.063456   3.275357   5.886647   5.894838   7.189959
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759660   0.000000
    43  H    3.840432   3.819608   0.000000
    44  H    2.866687   2.889122   4.226104   0.000000
    45  H    4.936727   4.944582   4.251290   2.554507   0.000000
    46  O    8.199012   8.151216   5.296568   6.658606   4.356842
    47  H    8.695880   8.799493   5.956484   7.116668   4.733103
    48  H    8.821713   8.604795   5.846132   7.184332   4.877210
    49  Mn   6.256415   6.245395   3.270104   5.091459   3.270579
                   46         47         48         49
    46  O    0.000000
    47  H    0.978002   0.000000
    48  H    0.977724   1.615597   0.000000
    49  Mn   2.046743   2.723796   2.715767   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.371404   -2.783860   -2.091148
      2          6           0        3.903330   -3.269717   -0.691566
      3          6           0        2.555974   -2.728014   -0.303642
      4          6           0        2.182275   -1.709065    0.555585
      5          7           0        1.350400   -3.185704   -0.858498
      6          6           0        0.309737   -2.464848   -0.350924
      7          7           0        0.781805   -1.548016    0.520133
      8          6           0        2.876790    4.050605   -2.058248
      9          6           0        2.667111    4.151714   -0.522118
     10          6           0        1.559570    3.265058   -0.024696
     11          6           0        1.571774    1.984333    0.500731
     12          7           0        0.200844    3.611229   -0.088538
     13          6           0       -0.558295    2.577135    0.376666
     14          7           0        0.250515    1.560662    0.746126
     15          6           0       -4.253784   -0.006900   -3.102087
     16          6           0       -4.903526   -0.402523   -1.759912
     17          6           0       -3.925152   -0.459641   -0.616742
     18          6           0       -2.564383   -0.205368   -0.535960
     19          7           0       -4.299948   -0.817767    0.688247
     20          6           0       -3.207766   -0.778007    1.504578
     21          7           0       -2.122221   -0.405399    0.790146
     22          1           0        5.362605   -3.193487   -2.311754
     23          1           0        4.439250   -1.690404   -2.128921
     24          1           0        3.692026   -3.113527   -2.887296
     25          1           0        4.632217   -2.957522    0.064356
     26          1           0        3.884965   -4.367910   -0.669491
     27          1           0        2.817997   -1.096110    1.172702
     28          1           0        1.267223   -3.944582   -1.526854
     29          1           0       -0.724533   -2.616671   -0.612374
     30          1           0        3.127998    3.026066   -2.356505
     31          1           0        3.700143    4.704906   -2.363456
     32          1           0        1.981961    4.360206   -2.612406
     33          1           0        3.594294    3.870742   -0.010460
     34          1           0        2.463978    5.194941   -0.244968
     35          1           0        2.423096    1.352160    0.689267
     36          1           0       -0.159382    4.499508   -0.421452
     37          1           0       -1.634456    2.586600    0.433633
     38          1           0       -3.801026    0.991207   -3.052208
     39          1           0       -3.484537   -0.727773   -3.405604
     40          1           0       -5.013925    0.015401   -3.889009
     41          1           0       -5.392401   -1.381917   -1.865786
     42          1           0       -5.700768    0.314878   -1.516218
     43          1           0       -1.892179    0.101237   -1.320242
     44          1           0       -5.240193   -1.066031    0.979376
     45          1           0       -3.232480   -1.011173    2.557851
     46          8           0        0.992318   -0.105458    3.117166
     47          1           0        1.394058   -0.885786    3.548653
     48          1           0        1.207634    0.718264    3.597857
     49         25           0       -0.251690   -0.186800    1.493902
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2068771      0.1612850      0.1235893
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.2541534102 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13202 LenP2D=   52103.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000014   -0.000169    0.000378 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9941 S= 0.6154
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35848440     A.U. after   42 cycles
            NFock= 42  Conv=0.88D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9905 S= 0.6138
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9905,   after     0.7563
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13202 LenP2D=   52103.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000726    0.000029883   -0.000045581
      3        6          -0.000015565    0.000057294    0.000075973
      4        6           0.000065451    0.000002433    0.000039173
      5        7          -0.000016571   -0.000006065   -0.000021315
      6        6           0.000166499   -0.000026258   -0.000006088
      7        7          -0.000176988   -0.000160522   -0.000008189
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004720   -0.000027994   -0.000016159
     10        6          -0.000043841   -0.000033224    0.000113377
     11        6           0.000069193    0.000085131   -0.000083530
     12        7           0.000032502   -0.000047584   -0.000012325
     13        6           0.000061005   -0.000060472    0.000242115
     14        7          -0.000107537    0.000145388   -0.000297701
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000057165   -0.000003063   -0.000006722
     17        6          -0.000203168    0.000125791    0.000159882
     18        6           0.000117734   -0.000055691   -0.000007832
     19        7           0.000083662    0.000000556   -0.000107543
     20        6          -0.000053010    0.000016676   -0.000005235
     21        7           0.000121977   -0.000076372   -0.000033087
     22        1          -0.000005420   -0.000004516    0.000005346
     23        1           0.000002602   -0.000013856   -0.000007101
     24        1           0.000005985   -0.000007953    0.000004939
     25        1           0.000002577   -0.000002249   -0.000003441
     26        1          -0.000001945    0.000004014    0.000004333
     27        1          -0.000041773   -0.000008847   -0.000016915
     28        1           0.000022490   -0.000001104   -0.000025380
     29        1           0.000010419   -0.000021178   -0.000029312
     30        1           0.000005907    0.000014187   -0.000005153
     31        1          -0.000009276    0.000011932    0.000007544
     32        1          -0.000003981    0.000006208    0.000005086
     33        1          -0.000004722   -0.000008968    0.000004080
     34        1          -0.000017184   -0.000001118   -0.000018857
     35        1          -0.000031293    0.000004349    0.000024624
     36        1           0.000008693   -0.000004997   -0.000016910
     37        1           0.000008404    0.000003773   -0.000062480
     38        1          -0.000003213   -0.000013211   -0.000004032
     39        1          -0.000007654   -0.000001656    0.000008975
     40        1          -0.000001219   -0.000008576    0.000009350
     41        1          -0.000026995   -0.000021436    0.000009423
     42        1           0.000011686   -0.000021404   -0.000023935
     43        1          -0.000010525   -0.000012011    0.000008209
     44        1          -0.000007937    0.000003204    0.000010144
     45        1          -0.000009288   -0.000008636   -0.000004064
     46        8           0.000316481   -0.000682793    0.000292831
     47        1          -0.000105999    0.000183308   -0.000151437
     48        1           0.000033671    0.000235636   -0.000048069
     49       25          -0.000336828    0.000365669    0.000069346
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000682793 RMS     0.000101845

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000384031 RMS     0.000050582
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14
 DE= -1.56D-05 DEPred=-1.28D-05 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 7.11D-02 DXNew= 2.4000D+00 2.1335D-01
 Trust test= 1.21D+00 RLast= 7.11D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00141   0.00230   0.00230   0.00230   0.00271
     Eigenvalues ---    0.00528   0.00731   0.00840   0.01125   0.01438
     Eigenvalues ---    0.01525   0.01575   0.01764   0.01846   0.01878
     Eigenvalues ---    0.01902   0.01910   0.01920   0.01968   0.02042
     Eigenvalues ---    0.02066   0.02107   0.02223   0.02270   0.02283
     Eigenvalues ---    0.02326   0.02680   0.02806   0.03098   0.03405
     Eigenvalues ---    0.03805   0.04002   0.04061   0.04116   0.04564
     Eigenvalues ---    0.05232   0.05301   0.05322   0.05342   0.05353
     Eigenvalues ---    0.05375   0.05559   0.05560   0.05570   0.05639
     Eigenvalues ---    0.08848   0.09452   0.09479   0.09506   0.10036
     Eigenvalues ---    0.12821   0.12884   0.12972   0.13076   0.13731
     Eigenvalues ---    0.14689   0.15884   0.15922   0.15963   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16005   0.16011   0.16020   0.16027
     Eigenvalues ---    0.16081   0.16278   0.17846   0.20254   0.22094
     Eigenvalues ---    0.22729   0.22765   0.22807   0.23119   0.23433
     Eigenvalues ---    0.23577   0.23605   0.24626   0.24907   0.24917
     Eigenvalues ---    0.25094   0.27317   0.27329   0.28190   0.31743
     Eigenvalues ---    0.31909   0.32026   0.33738   0.33748   0.33872
     Eigenvalues ---    0.33878   0.33965   0.33974   0.33978   0.33992
     Eigenvalues ---    0.34072   0.34124   0.34192   0.34198   0.34250
     Eigenvalues ---    0.34272   0.34331   0.36158   0.36219   0.36340
     Eigenvalues ---    0.36344   0.36373   0.36441   0.38929   0.39449
     Eigenvalues ---    0.39971   0.42759   0.42884   0.43153   0.45107
     Eigenvalues ---    0.45124   0.45148   0.45157   0.45255   0.45552
     Eigenvalues ---    0.50269   0.50527   0.51024   0.51585   0.53298
     Eigenvalues ---    0.53445   0.53554   0.570471000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-2.15994744D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22523    0.01566   -0.32864   -0.04638    0.13414
 Iteration  1 RMS(Cart)=  0.00837053 RMS(Int)=  0.00002274
 Iteration  2 RMS(Cart)=  0.00003529 RMS(Int)=  0.00000319
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000319
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00001   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00004   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00002   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00003   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552  -0.00002   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00004   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00002   0.00000   0.00000   0.00000   5.93903
    R1        2.93606   0.00002   0.00001   0.00005   0.00006   2.93612
    R2        2.06918   0.00001   0.00003   0.00000   0.00003   2.06921
    R3        2.07154  -0.00001  -0.00002  -0.00001  -0.00003   2.07151
    R4        2.07361   0.00001   0.00000   0.00000   0.00000   2.07361
    R5        2.84044  -0.00002   0.00008  -0.00007   0.00001   2.84045
    R6        2.07023   0.00000   0.00000   0.00002   0.00002   2.07025
    R7        2.07599   0.00000  -0.00001  -0.00003  -0.00004   2.07596
    R8        2.61588  -0.00005  -0.00004  -0.00008  -0.00011   2.61576
    R9        2.65286   0.00004  -0.00009   0.00009   0.00000   2.65286
   R10        2.66479  -0.00007   0.00015  -0.00010   0.00005   2.66484
   R11        2.03590   0.00003  -0.00003   0.00006   0.00003   2.03593
   R12        2.57741   0.00001  -0.00001   0.00004   0.00003   2.57744
   R13        1.91741  -0.00001   0.00000  -0.00001  -0.00001   1.91740
   R14        2.55090   0.00003  -0.00010   0.00007  -0.00003   2.55087
   R15        2.03628   0.00000   0.00000   0.00000   0.00000   2.03628
   R16        3.71717   0.00007  -0.00020   0.00035   0.00015   3.71732
   R17        2.93601  -0.00001   0.00004  -0.00002   0.00002   2.93603
   R18        2.07159  -0.00002  -0.00007   0.00000  -0.00006   2.07153
   R19        2.06938   0.00002   0.00004   0.00001   0.00005   2.06942
   R20        2.07325   0.00000   0.00002   0.00000   0.00001   2.07326
   R21        2.84103  -0.00003  -0.00004  -0.00004  -0.00008   2.84095
   R22        2.07044   0.00000   0.00003  -0.00001   0.00002   2.07046
   R23        2.07560   0.00000  -0.00001   0.00000  -0.00001   2.07559
   R24        2.61608  -0.00005  -0.00010  -0.00006  -0.00016   2.61592
   R25        2.65239   0.00005   0.00003   0.00008   0.00011   2.65250
   R26        2.66273  -0.00004   0.00024  -0.00014   0.00010   2.66283
   R27        2.03524   0.00002   0.00005   0.00001   0.00005   2.03530
   R28        2.57867  -0.00003  -0.00008  -0.00004  -0.00013   2.57854
   R29        1.91752  -0.00001   0.00001  -0.00002  -0.00001   1.91751
   R30        2.55210   0.00001   0.00003  -0.00001   0.00002   2.55213
   R31        2.03658   0.00001   0.00001  -0.00001   0.00000   2.03657
   R32        3.71513   0.00000  -0.00079  -0.00013  -0.00092   3.71421
   R33        2.91540  -0.00001  -0.00011  -0.00001  -0.00011   2.91529
   R34        2.07328  -0.00001  -0.00002  -0.00002  -0.00004   2.07324
   R35        2.07313   0.00001   0.00002   0.00004   0.00005   2.07318
   R36        2.06798   0.00001   0.00002   0.00000   0.00002   2.06800
   R37        2.84548   0.00000   0.00003   0.00002   0.00006   2.84553
   R38        2.07820   0.00001   0.00003   0.00002   0.00005   2.07825
   R39        2.07839   0.00000   0.00000  -0.00001  -0.00001   2.07838
   R40        2.62044  -0.00010   0.00003  -0.00015  -0.00013   2.62031
   R41        2.65351   0.00012  -0.00002   0.00021   0.00019   2.65370
   R42        2.66852   0.00004   0.00027   0.00007   0.00034   2.66886
   R43        2.03614   0.00001   0.00001   0.00001   0.00003   2.03617
   R44        2.57782   0.00001  -0.00007   0.00004  -0.00003   2.57780
   R45        1.91828  -0.00001   0.00000  -0.00002  -0.00002   1.91827
   R46        2.55474  -0.00005  -0.00016  -0.00008  -0.00024   2.55450
   R47        2.03912   0.00001   0.00001   0.00001   0.00002   2.03914
   R48        3.79922   0.00008   0.00083   0.00029   0.00111   3.80033
   R49        1.84816  -0.00003   0.00006  -0.00002   0.00004   1.84819
   R50        1.84763   0.00022  -0.00039   0.00030  -0.00009   1.84754
   R51        3.86778  -0.00023  -0.00442  -0.00079  -0.00521   3.86257
    A1        1.91476   0.00001  -0.00007   0.00003  -0.00004   1.91471
    A2        1.94079  -0.00001   0.00007  -0.00008  -0.00001   1.94078
    A3        1.95315   0.00000   0.00002  -0.00009  -0.00006   1.95309
    A4        1.88619   0.00000   0.00003   0.00002   0.00005   1.88624
    A5        1.87747   0.00000  -0.00005   0.00008   0.00004   1.87751
    A6        1.88914   0.00001  -0.00001   0.00005   0.00004   1.88918
    A7        1.97125  -0.00002  -0.00010   0.00004  -0.00006   1.97119
    A8        1.90923   0.00001   0.00004  -0.00002   0.00002   1.90925
    A9        1.91319   0.00001   0.00001  -0.00003  -0.00002   1.91317
   A10        1.89190   0.00000   0.00002   0.00003   0.00005   1.89195
   A11        1.91782   0.00001   0.00009  -0.00006   0.00003   1.91785
   A12        1.85681   0.00000  -0.00005   0.00003  -0.00001   1.85680
   A13        2.30160  -0.00008  -0.00018  -0.00024  -0.00042   2.30118
   A14        2.15351   0.00007   0.00017   0.00028   0.00044   2.15395
   A15        1.82708   0.00001  -0.00002   0.00000  -0.00001   1.82706
   A16        1.91407  -0.00001  -0.00001  -0.00009  -0.00010   1.91397
   A17        2.23324  -0.00003  -0.00050  -0.00008  -0.00057   2.23267
   A18        2.13584   0.00004   0.00050   0.00016   0.00066   2.13650
   A19        1.91330   0.00001   0.00005   0.00010   0.00015   1.91345
   A20        2.18290   0.00002   0.00017   0.00001   0.00018   2.18308
   A21        2.18693  -0.00002  -0.00022  -0.00011  -0.00033   2.18659
   A22        1.90952  -0.00007   0.00001  -0.00026  -0.00025   1.90927
   A23        2.17437   0.00004  -0.00007   0.00015   0.00008   2.17445
   A24        2.19929   0.00003   0.00005   0.00011   0.00017   2.19946
   A25        1.86081   0.00007  -0.00004   0.00024   0.00020   1.86101
   A26        2.19986   0.00006  -0.00015  -0.00019  -0.00032   2.19954
   A27        2.22146  -0.00013   0.00020  -0.00004   0.00016   2.22162
   A28        1.93987   0.00000  -0.00009   0.00002  -0.00007   1.93980
   A29        1.91575   0.00000  -0.00013   0.00007  -0.00006   1.91569
   A30        1.95084   0.00001   0.00022  -0.00007   0.00015   1.95100
   A31        1.88630   0.00000   0.00005   0.00000   0.00004   1.88634
   A32        1.88937   0.00000   0.00005  -0.00001   0.00004   1.88942
   A33        1.87953  -0.00001  -0.00010  -0.00002  -0.00011   1.87942
   A34        1.96944  -0.00002   0.00008  -0.00013  -0.00005   1.96939
   A35        1.90798   0.00001  -0.00016   0.00008  -0.00008   1.90790
   A36        1.91373   0.00001   0.00009  -0.00002   0.00007   1.91380
   A37        1.89407   0.00000  -0.00001   0.00001   0.00000   1.89407
   A38        1.91817   0.00001   0.00000   0.00011   0.00011   1.91828
   A39        1.85693  -0.00001  -0.00001  -0.00005  -0.00006   1.85687
   A40        2.29788  -0.00006  -0.00006  -0.00004  -0.00009   2.29779
   A41        2.15632   0.00007   0.00010   0.00013   0.00022   2.15655
   A42        1.82757  -0.00001  -0.00003  -0.00008  -0.00011   1.82746
   A43        1.91346   0.00001   0.00007   0.00002   0.00009   1.91355
   A44        2.23501  -0.00004  -0.00069  -0.00001  -0.00070   2.23431
   A45        2.13439   0.00003   0.00062  -0.00002   0.00060   2.13499
   A46        1.91360   0.00001   0.00003   0.00009   0.00012   1.91372
   A47        2.18277   0.00001   0.00002   0.00001   0.00003   2.18280
   A48        2.18676  -0.00001  -0.00005  -0.00010  -0.00015   2.18661
   A49        1.90759  -0.00003   0.00008  -0.00014  -0.00005   1.90754
   A50        2.17352   0.00004  -0.00004   0.00020   0.00016   2.17367
   A51        2.20208  -0.00001  -0.00004  -0.00006  -0.00010   2.20197
   A52        1.86254   0.00002  -0.00015   0.00011  -0.00004   1.86250
   A53        2.18100   0.00008   0.00045   0.00017   0.00063   2.18163
   A54        2.23963  -0.00010  -0.00029  -0.00027  -0.00058   2.23906
   A55        1.94716   0.00000   0.00003  -0.00005  -0.00002   1.94714
   A56        1.94712   0.00001   0.00006   0.00004   0.00010   1.94722
   A57        1.91588   0.00001   0.00001   0.00005   0.00006   1.91594
   A58        1.89759  -0.00001  -0.00006  -0.00005  -0.00011   1.89748
   A59        1.87633   0.00000   0.00008   0.00010   0.00018   1.87651
   A60        1.87707  -0.00001  -0.00012  -0.00010  -0.00022   1.87685
   A61        1.97857   0.00000   0.00032   0.00001   0.00033   1.97890
   A62        1.90905   0.00001  -0.00008  -0.00001  -0.00009   1.90896
   A63        1.90792   0.00001   0.00005   0.00009   0.00014   1.90807
   A64        1.90514  -0.00001  -0.00018  -0.00008  -0.00027   1.90487
   A65        1.90447  -0.00001  -0.00010  -0.00006  -0.00016   1.90431
   A66        1.85459   0.00000  -0.00003   0.00005   0.00002   1.85461
   A67        2.31161   0.00010   0.00060   0.00023   0.00082   2.31243
   A68        2.14339  -0.00009  -0.00061  -0.00018  -0.00079   2.14260
   A69        1.82818  -0.00001   0.00001  -0.00005  -0.00003   1.82815
   A70        1.91347   0.00001  -0.00008   0.00003  -0.00005   1.91341
   A71        2.24207   0.00000  -0.00003  -0.00002  -0.00005   2.24202
   A72        2.12764  -0.00001   0.00011  -0.00001   0.00010   2.12775
   A73        1.91242  -0.00001   0.00002   0.00001   0.00003   1.91245
   A74        2.18479   0.00000   0.00005  -0.00004   0.00001   2.18480
   A75        2.18597   0.00001  -0.00007   0.00003  -0.00004   2.18593
   A76        1.91207  -0.00001   0.00008  -0.00006   0.00002   1.91209
   A77        2.16457   0.00002   0.00005   0.00003   0.00008   2.16465
   A78        2.20655   0.00000  -0.00013   0.00003  -0.00011   2.20644
   A79        1.85864   0.00003  -0.00003   0.00006   0.00003   1.85867
   A80        2.22012   0.00002  -0.00049  -0.00011  -0.00061   2.21952
   A81        2.20442  -0.00004   0.00052   0.00005   0.00058   2.20500
   A82        1.94425  -0.00009  -0.00068  -0.00035  -0.00103   1.94322
   A83        2.17471   0.00038   0.00002   0.00052   0.00054   2.17525
   A84        2.16187  -0.00029   0.00113  -0.00028   0.00085   2.16272
   A85        1.86773   0.00005   0.00015   0.00170   0.00187   1.86960
   A86        1.81348  -0.00002  -0.00111  -0.00057  -0.00169   1.81179
   A87        1.67174   0.00009   0.00072  -0.00073  -0.00002   1.67173
   A88        1.77335  -0.00001   0.00074  -0.00042   0.00032   1.77367
   A89        1.68210   0.00010  -0.00028   0.00088   0.00061   1.68271
   A90        2.58194  -0.00016  -0.00010   0.00012   0.00003   2.58196
    D1        3.12360   0.00000  -0.00034   0.00039   0.00004   3.12364
    D2        1.01489   0.00000  -0.00033   0.00033   0.00000   1.01490
    D3       -1.01483   0.00000  -0.00029   0.00032   0.00002  -1.01481
    D4        1.03803   0.00000  -0.00038   0.00039   0.00001   1.03804
    D5       -1.07068   0.00000  -0.00036   0.00034  -0.00002  -1.07070
    D6       -3.10040   0.00000  -0.00033   0.00033   0.00000  -3.10041
    D7       -1.07706   0.00000  -0.00044   0.00046   0.00002  -1.07704
    D8        3.09741   0.00000  -0.00042   0.00040  -0.00002   3.09740
    D9        1.06769   0.00000  -0.00039   0.00039   0.00000   1.06769
   D10       -1.79145   0.00000   0.00132   0.00276   0.00407  -1.78738
   D11        1.29432   0.00001   0.00054   0.00387   0.00441   1.29873
   D12        0.32709   0.00000   0.00132   0.00278   0.00409   0.33118
   D13       -2.87033   0.00001   0.00054   0.00389   0.00443  -2.86590
   D14        2.34956   0.00000   0.00132   0.00281   0.00412   2.35368
   D15       -0.84786   0.00001   0.00054   0.00392   0.00446  -0.84340
   D16        3.08989  -0.00003  -0.00051  -0.00020  -0.00071   3.08918
   D17       -0.04328   0.00001   0.00015   0.00090   0.00105  -0.04223
   D18       -0.00352  -0.00004   0.00016  -0.00117  -0.00101  -0.00454
   D19       -3.13670  -0.00001   0.00082  -0.00007   0.00075  -3.13595
   D20       -3.09584   0.00002   0.00048   0.00039   0.00087  -3.09497
   D21        0.05733   0.00002   0.00069   0.00018   0.00087   0.05820
   D22        0.00279   0.00003  -0.00012   0.00123   0.00111   0.00390
   D23       -3.12723   0.00002   0.00009   0.00102   0.00111  -3.12611
   D24        0.00302   0.00004  -0.00014   0.00070   0.00056   0.00359
   D25       -3.09208   0.00006  -0.00067   0.00044  -0.00024  -3.09232
   D26        3.13675   0.00000  -0.00076  -0.00033  -0.00109   3.13566
   D27        0.04165   0.00002  -0.00129  -0.00059  -0.00190   0.03976
   D28       -0.00100  -0.00001   0.00004  -0.00085  -0.00081  -0.00181
   D29       -3.14020   0.00000   0.00056  -0.00010   0.00046  -3.13974
   D30        3.12898   0.00000  -0.00017  -0.00063  -0.00080   3.12818
   D31       -0.01021   0.00001   0.00035   0.00012   0.00047  -0.00975
   D32       -0.00120  -0.00002   0.00006   0.00009   0.00015  -0.00105
   D33        3.09314  -0.00003   0.00061   0.00035   0.00096   3.09410
   D34        3.13795  -0.00002  -0.00047  -0.00067  -0.00114   3.13681
   D35       -0.05089  -0.00003   0.00008  -0.00041  -0.00033  -0.05123
   D36        1.15150  -0.00004  -0.00139  -0.00247  -0.00385   1.14765
   D37        3.01912  -0.00003  -0.00095  -0.00257  -0.00351   3.01561
   D38       -0.56758  -0.00018  -0.00134  -0.00342  -0.00477  -0.57235
   D39       -1.93409  -0.00002  -0.00203  -0.00279  -0.00482  -1.93891
   D40       -0.06647  -0.00002  -0.00160  -0.00288  -0.00448  -0.07096
   D41        2.63001  -0.00016  -0.00199  -0.00374  -0.00573   2.62428
   D42       -1.04367   0.00001  -0.00061   0.00066   0.00005  -1.04362
   D43        1.06571   0.00000  -0.00068   0.00065  -0.00004   1.06568
   D44        3.09517   0.00000  -0.00074   0.00063  -0.00011   3.09506
   D45       -3.12943   0.00000  -0.00053   0.00061   0.00008  -3.12935
   D46       -1.02005   0.00000  -0.00060   0.00059  -0.00001  -1.02006
   D47        1.00941   0.00000  -0.00065   0.00057  -0.00008   1.00933
   D48        1.06947   0.00001  -0.00045   0.00062   0.00017   1.06963
   D49       -3.10433   0.00000  -0.00053   0.00061   0.00008  -3.10425
   D50       -1.07488   0.00000  -0.00058   0.00059   0.00001  -1.07487
   D51        1.65200   0.00002   0.00211   0.00214   0.00425   1.65625
   D52       -1.42341   0.00001   0.00187   0.00198   0.00386  -1.41955
   D53       -0.46529   0.00002   0.00227   0.00211   0.00438  -0.46091
   D54        2.74248   0.00001   0.00203   0.00195   0.00399   2.74647
   D55       -2.48932   0.00002   0.00229   0.00210   0.00439  -2.48492
   D56        0.71846   0.00001   0.00205   0.00195   0.00400   0.72246
   D57       -3.08119   0.00001   0.00000   0.00008   0.00008  -3.08112
   D58        0.03298  -0.00003  -0.00006  -0.00005  -0.00011   0.03288
   D59        0.00338   0.00002   0.00021   0.00022   0.00043   0.00381
   D60        3.11756  -0.00001   0.00015   0.00009   0.00024   3.11780
   D61        3.08804  -0.00002  -0.00033   0.00017  -0.00016   3.08789
   D62       -0.06359  -0.00001  -0.00021  -0.00043  -0.00064  -0.06423
   D63       -0.00244  -0.00003  -0.00051   0.00005  -0.00046  -0.00290
   D64        3.12911  -0.00001  -0.00040  -0.00055  -0.00094   3.12817
   D65       -0.00314  -0.00001   0.00016  -0.00041  -0.00025  -0.00338
   D66       -3.13996  -0.00007  -0.00130  -0.00253  -0.00384   3.13939
   D67       -3.11919   0.00002   0.00024  -0.00029  -0.00005  -3.11925
   D68        0.02717  -0.00004  -0.00123  -0.00242  -0.00364   0.02352
   D69        0.00056   0.00002   0.00064  -0.00031   0.00033   0.00089
   D70       -3.14109   0.00000   0.00011  -0.00084  -0.00072   3.14137
   D71       -3.13096   0.00001   0.00052   0.00029   0.00081  -3.13015
   D72        0.01057  -0.00001   0.00000  -0.00024  -0.00024   0.01033
   D73        0.00154  -0.00001  -0.00049   0.00044  -0.00005   0.00149
   D74        3.13815   0.00006   0.00105   0.00265   0.00370  -3.14133
   D75       -3.13999   0.00001   0.00005   0.00097   0.00102  -3.13897
   D76       -0.00338   0.00008   0.00158   0.00319   0.00477   0.00139
   D77       -0.81328  -0.00005  -0.00202  -0.00466  -0.00668  -0.81996
   D78       -2.70916  -0.00004  -0.00115  -0.00442  -0.00556  -2.71471
   D79        0.89823   0.00009  -0.00133  -0.00488  -0.00621   0.89202
   D80        2.33414  -0.00012  -0.00382  -0.00725  -0.01107   2.32307
   D81        0.43826  -0.00011  -0.00294  -0.00701  -0.00994   0.42832
   D82       -2.23754   0.00002  -0.00312  -0.00747  -0.01060  -2.24814
   D83       -1.06466   0.00000   0.00024  -0.00003   0.00021  -1.06445
   D84        3.08807   0.00001   0.00031   0.00007   0.00039   3.08846
   D85        1.06410   0.00000   0.00036  -0.00003   0.00033   1.06443
   D86        1.06155   0.00000   0.00022  -0.00009   0.00013   1.06169
   D87       -1.06890   0.00000   0.00030   0.00001   0.00031  -1.06858
   D88       -3.09287  -0.00001   0.00035  -0.00009   0.00026  -3.09261
   D89        3.14048   0.00000   0.00011  -0.00015  -0.00004   3.14045
   D90        1.01003   0.00000   0.00019  -0.00005   0.00014   1.01018
   D91       -1.01394  -0.00001   0.00024  -0.00015   0.00009  -1.01385
   D92        0.02105  -0.00003  -0.00449  -0.00683  -0.01133   0.00972
   D93       -3.12492  -0.00003  -0.00422  -0.00585  -0.01008  -3.13500
   D94        2.15367  -0.00003  -0.00451  -0.00690  -0.01141   2.14227
   D95       -0.99230  -0.00002  -0.00424  -0.00592  -0.01016  -1.00245
   D96       -2.10964  -0.00004  -0.00470  -0.00692  -0.01162  -2.12126
   D97        1.02757  -0.00003  -0.00443  -0.00594  -0.01037   1.01720
   D98        3.13815   0.00000   0.00039   0.00001   0.00040   3.13855
   D99       -0.00142   0.00000  -0.00027   0.00035   0.00008  -0.00134
   D100       0.00036  -0.00001   0.00016  -0.00084  -0.00069  -0.00032
   D101      -3.13921   0.00000  -0.00050  -0.00050  -0.00100  -3.14021
   D102      -3.13915   0.00000  -0.00045   0.00015  -0.00029  -3.13944
   D103       0.00017   0.00000  -0.00022  -0.00033  -0.00055  -0.00038
   D104      -0.00090   0.00001  -0.00024   0.00090   0.00067  -0.00023
   D105       3.13843   0.00000  -0.00001   0.00042   0.00041   3.13883
   D106       0.00029   0.00001  -0.00002   0.00049   0.00047   0.00076
   D107       3.14037   0.00002   0.00100   0.00131   0.00231  -3.14051
   D108       3.14002   0.00000   0.00058   0.00017   0.00076   3.14078
   D109      -0.00309   0.00002   0.00160   0.00100   0.00260  -0.00049
   D110       0.00113   0.00000   0.00023  -0.00064  -0.00040   0.00073
   D111       3.14090   0.00000   0.00008  -0.00046  -0.00038   3.14051
   D112      -3.13819   0.00000   0.00001  -0.00015  -0.00014  -3.13834
   D113       0.00157   0.00000  -0.00015   0.00003  -0.00012   0.00145
   D114      -0.00086   0.00000  -0.00013   0.00009  -0.00003  -0.00090
   D115      -3.14096  -0.00002  -0.00113  -0.00072  -0.00186   3.14037
   D116      -3.14058   0.00000   0.00003  -0.00009  -0.00005  -3.14063
   D117       0.00251  -0.00002  -0.00097  -0.00090  -0.00187   0.00064
   D118      -1.10442  -0.00005  -0.00112  -0.00006  -0.00119  -1.10561
   D119       0.83310   0.00000  -0.00105   0.00144   0.00040   0.83350
   D120       2.97601   0.00000  -0.00027   0.00274   0.00246   2.97848
   D121       2.03537  -0.00003   0.00009   0.00092   0.00100   2.03637
   D122      -2.31030   0.00001   0.00016   0.00242   0.00259  -2.30771
   D123      -0.16738   0.00002   0.00094   0.00372   0.00466  -0.16273
   D124      -0.73631   0.00006   0.01136   0.00010   0.01146  -0.72485
   D125      -2.61940  -0.00003   0.01113  -0.00164   0.00948  -2.60992
   D126       1.49896  -0.00001   0.01011  -0.00261   0.00751   1.50648
   D127       2.48537   0.00006   0.00324   0.00199   0.00523   2.49060
   D128       0.60228  -0.00002   0.00301   0.00025   0.00325   0.60553
   D129      -1.56254  -0.00001   0.00199  -0.00072   0.00128  -1.56126
         Item               Value     Threshold  Converged?
 Maximum Force            0.000384     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.037609     0.001800     NO 
 RMS     Displacement     0.008373     0.001200     NO 
 Predicted change in Energy=-5.279145D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.951022   -3.339433    0.342516
      3          6           0       -2.602502   -2.760245    0.017941
      4          6           0       -2.221558   -1.704785   -0.792553
      5          7           0       -1.406428   -3.215592    0.594845
      6          6           0       -0.364363   -2.457645    0.147744
      7          7           0       -0.826381   -1.519119   -0.705387
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.863706    4.111427    0.445239
     10          6           0       -1.721529    3.261244   -0.037178
     11          6           0       -1.690168    2.000979   -0.609010
     12          7           0       -0.372611    3.625856    0.095807
     13          6           0        0.422603    2.621562   -0.374196
     14          7           0       -0.352851    1.607052   -0.813925
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.747694   -0.335390    1.814856
     17          6           0        3.811482   -0.374404    0.636132
     18          6           0        2.449218   -0.146330    0.514030
     19          7           0        4.240435   -0.681965   -0.665175
     20          6           0        3.177618   -0.637836   -1.519151
     21          7           0        2.059374   -0.311547   -0.833307
     22          1           0       -5.464922   -3.342599    1.913637
     23          1           0       -4.566132   -1.817241    1.809494
     24          1           0       -3.816416   -3.249507    2.547962
     25          1           0       -4.660303   -3.017097   -0.427681
     26          1           0       -3.910028   -4.435800    0.286758
     27          1           0       -2.849757   -1.081695   -1.407246
     28          1           0       -1.329482   -3.996732    1.237810
     29          1           0        0.663883   -2.600127    0.436766
     30          1           0       -3.374900    2.916285    2.221330
     31          1           0       -3.977791    4.583878    2.261617
     32          1           0       -2.264632    4.260417    2.566952
     33          1           0       -3.764940    3.832157   -0.111731
     34          1           0       -2.669293    5.166797    0.211188
     35          1           0       -2.522565    1.363620   -0.855766
     36          1           0       -0.041532    4.506931    0.474906
     37          1           0        1.499868    2.650008   -0.386382
     38          1           0        3.581809    1.009938    3.102675
     39          1           0        3.275993   -0.721468    3.400055
     40          1           0        4.777320    0.027406    3.956676
     41          1           0        5.245247   -1.311275    1.912638
     42          1           0        5.543609    0.397785    1.618374
     43          1           0        1.742705    0.119590    1.282871
     44          1           0        5.195665   -0.901128   -0.929628
     45          1           0        3.245066   -0.835542   -2.577803
     46          8           0       -0.975035    0.002692   -3.258753
     47          1           0       -1.351517   -0.770744   -3.724140
     48          1           0       -1.188457    0.836007   -3.723385
     49         25           0        0.210546   -0.105280   -1.597243
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553729   0.000000
     3  C    2.548329   1.503101   0.000000
     4  C    3.597054   2.636570   1.384202   0.000000
     5  N    3.289958   2.560072   1.403835   2.207227   0.000000
     6  C    4.431335   3.698596   2.262229   2.213624   1.363922
     7  N    4.606639   3.764973   2.284339   1.410173   2.214742
     8  C    6.996060   7.517638   7.012055   6.361909   7.501327
     9  C    7.316949   7.530480   6.889897   5.981037   7.472032
    10  C    6.985247   6.977374   6.085842   5.047976   6.515224
    11  C    6.112826   5.876808   4.888218   3.748166   5.361193
    12  N    7.887885   7.834612   6.764670   5.711700   6.937091
    13  C    7.682989   7.428038   6.186185   5.087622   6.193284
    14  N    6.625472   6.225103   4.982591   3.802734   5.133474
    15  C    9.117422   9.113413   7.853407   7.598052   6.831275
    16  C    9.575179   9.319856   7.945703   7.565996   6.903420
    17  C    8.735257   8.314690   6.871214   6.341027   5.941434
    18  C    7.554795   7.154607   5.709513   5.094320   4.928784
    19  N    9.311309   8.670498   7.184127   6.543679   6.316168
    20  C    8.622008   7.847417   6.346422   5.551345   5.668094
    21  N    7.487421   6.831948   5.334214   4.502128   4.741823
    22  H    1.094976   2.181817   3.482276   4.530487   4.269276
    23  H    1.096193   2.201693   2.820418   3.504329   3.662579
    24  H    1.097309   2.211379   2.848503   4.011083   3.102235
    25  H    2.178206   1.095529   2.121107   2.793344   3.416528
    26  H    2.183331   1.098549   2.142282   3.387372   2.802114
    27  H    3.984975   3.061345   2.215812   1.077369   3.262681
    28  H    3.366687   2.847115   2.153500   3.189232   1.014645
    29  H    5.310686   4.674698   3.297017   3.261691   2.165634
    30  H    5.946292   6.557123   6.137956   5.636309   6.642307
    31  H    7.525926   8.152455   7.801387   7.208300   8.379843
    32  H    7.546466   8.096280   7.476717   6.846296   7.779231
    33  H    7.025327   7.188371   6.695360   5.788202   7.465427
    34  H    8.413785   8.603257   7.929678   6.958923   8.485663
    35  H    5.365854   5.059158   4.216162   3.083782   4.931452
    36  H    8.731041   8.767386   7.718758   6.704057   7.843130
    37  H    8.432583   8.131230   6.801746   5.742665   6.619262
    38  H    9.061983   9.125736   7.872456   7.498106   7.001915
    39  H    8.222936   8.272366   7.081808   6.983405   6.001243
    40  H    9.956799  10.029043   8.817392   8.633652   7.749689
    41  H    9.852206   9.547255   8.202229   7.951484   7.043280
    42  H   10.550694  10.283124   8.882211   8.398285   7.899818
    43  H    6.930724   6.728123   5.364170   4.832298   4.638303
    44  H   10.231249   9.551208   8.072522   7.461893   7.160195
    45  H    9.085080   8.159744   6.681050   5.816071   6.112834
    46  O    6.760682   5.744166   4.584670   3.248298   5.039214
    47  H    6.646713   5.467475   4.418852   3.197437   4.963258
    48  H    7.393496   6.449622   5.378669   4.014062   5.925376
    49  Mn   6.398854   5.616143   4.191765   3.020111   4.134477
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349861   0.000000
     8  C    7.216874   6.512911   0.000000
     9  C    7.034765   6.097350   1.553678   0.000000
    10  C    5.880627   4.909140   2.546988   1.503365   0.000000
    11  C    4.712723   3.625811   3.540066   2.634886   1.384284
    12  N    6.083728   5.226718   3.349872   2.561920   1.403640
    13  C    5.166244   4.337613   4.459882   3.700135   2.262759
    14  N    4.176925   3.163693   4.578973   3.763214   2.283192
    15  C    5.877253   6.395739   8.270311   8.472675   7.341830
    16  C    5.780688   6.230823   8.972382   8.920955   7.629983
    17  C    4.692131   4.961836   8.289352   8.044703   6.654734
    18  C    3.659588   3.755140   7.076090   6.808846   5.413919
    19  N    5.001804   5.135666   9.097789   8.641668   7.175533
    20  C    4.316929   4.179819   8.546854   7.931704   6.434338
    21  N    3.382706   3.130843   7.279200   6.740482   5.262498
    22  H    5.469664   5.630313   7.661400   8.030257   7.837691
    23  H    4.563594   4.516551   5.949557   6.317322   6.106797
    24  H    4.278407   4.745401   7.259768   7.714431   7.311728
    25  H    4.370263   4.125532   7.528556   7.403081   6.943086
    26  H    4.062532   4.358929   8.592403   8.612491   8.008680
    27  H    3.238583   2.185863   6.068984   5.513657   4.691599
    28  H    2.118606   3.188683   8.185428   8.290010   7.379533
    29  H    1.077555   2.166559   7.727201   7.582144   6.345902
    30  H    6.499401   5.893507   1.096206   2.200952   2.820194
    31  H    8.191969   7.482049   1.095091   2.182573   3.482030
    32  H    7.388907   6.795572   1.097123   2.209695   2.841619
    33  H    7.154919   6.133817   2.177252   1.095641   2.122977
    34  H    7.965478   6.995563   2.183609   1.098354   2.142680
    35  H    4.501881   3.348109   3.880061   3.059319   2.216466
    36  H    6.979725   6.190505   3.475559   2.849906   2.153219
    37  H    5.463402   4.784852   5.356307   4.676336   3.297415
    38  H    6.027273   6.350559   7.417772   7.630587   6.561436
    39  H    5.181122   5.858359   8.060320   8.353665   7.256155
    40  H    6.864426   7.451713   9.051140   9.348513   8.285143
    41  H    5.991389   6.615280   9.894266   9.864790   8.558369
    42  H    6.724609   7.046358   9.382147   9.265545   7.982636
    43  H    3.517156   3.638507   6.239435   6.152675   4.859365
    44  H    5.873448   6.057824  10.065199   9.590069   8.122153
    45  H    4.804977   4.533200   9.179467   8.421899   6.921379
    46  O    4.246222   2.976187   6.897919   5.845369   4.642624
    47  H    4.337234   3.154156   7.608670   6.595910   5.476087
    48  H    5.149069   3.845261   6.774013   5.559879   4.444554
    49  Mn   2.984815   1.967121   6.352771   5.603871   4.183324
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207475   0.000000
    13  C    2.214512   1.364505   0.000000
    14  N    1.409108   2.214401   1.350527   0.000000
    15  C    7.135515   6.467888   5.681805   6.126472   0.000000
    16  C    7.264971   6.698068   5.678197   6.057980   1.542704
    17  C    6.120536   5.813834   4.634768   4.834304   2.547782
    18  C    4.796527   4.729378   3.543633   3.562219   3.079963
    19  N    6.509484   6.357405   5.057054   5.134198   3.876408
    20  C    5.611332   5.778520   4.418677   4.242768   4.787054
    21  N    4.411026   4.720270   3.390123   3.082244   4.456808
    22  H    7.011871   8.820175   8.687252   7.620492  10.161180
    23  H    5.357157   7.081641   7.025593   6.029912   8.905429
    24  H    6.484983   8.071151   7.808825   6.847243   8.534418
    25  H    5.834010   7.923835   7.591658   6.331357   9.886784
    26  H    6.867482   8.805685   8.307522   7.097963   9.553880
    27  H    3.388910   5.527790   5.048728   3.716979   8.334170
    28  H    6.285967   7.766829   7.033505   6.046968   6.973512
    29  H    5.273080   6.320873   5.289793   4.505367   5.060384
    30  H    3.418615   3.746342   4.609192   4.478800   8.020262
    31  H    4.488327   4.313451   5.491963   5.608978   9.274433
    32  H    3.939772   3.176314   4.307834   4.703784   7.626506
    33  H    2.811615   3.404927   4.366915   4.133585   9.282170
    34  H    3.413768   2.768133   4.047310   4.369044   8.956107
    35  H    1.077033   3.262745   3.238572   2.183728   7.806849
    36  H    3.189462   1.014703   2.119200   3.188621   6.632293
    37  H    3.262994   2.165863   1.077709   2.168667   5.086445
    38  H    6.523228   5.614421   4.966542   5.583712   1.097111
    39  H    6.938809   6.567313   5.793328   6.028942   1.097079
    40  H    8.158975   7.374072   6.667057   7.181404   1.094339
    41  H    8.088864   7.696524   6.629835   6.876735   2.171437
    42  H    7.736860   6.909437   5.927919   6.492045   2.170830
    43  H    4.347810   4.263518   3.278476   3.316692   2.962154
    44  H    7.479286   7.249193   5.958185   6.090187   4.330012
    45  H    6.023166   6.335602   4.977323   4.692817   5.838894
    46  O    3.394953   4.974264   4.139148   2.989694   8.135676
    47  H    4.183440   5.905958   5.086981   3.888522   8.769618
    48  H    3.362768   4.799488   4.123201   3.123732   8.672586
    49  Mn   3.004271   4.138583   2.996078   1.965473   6.098551
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505791   0.000000
    18  C    2.647807   1.386610   0.000000
    19  N    2.554992   1.404278   2.210403   0.000000
    20  C    3.697596   2.261952   2.214942   1.364112   0.000000
    21  N    3.773645   2.287593   1.412300   2.218671   1.351783
    22  H   10.646623   9.823129   8.649200  10.388609   9.684693
    23  H    9.430973   8.581548   7.327026   9.217833   8.510966
    24  H    9.075985   8.372941   7.281811   9.045959   8.501692
    25  H   10.036479   8.937933   7.724857   9.205019   8.263486
    26  H    9.700753   8.731479   7.674062   9.023719   8.241394
    27  H    8.286144   7.003411   5.713611   7.140117   6.044733
    28  H    7.118320   6.317657   5.443165   6.755221   6.260749
    29  H    4.868848   3.860177   3.035542   4.205395   3.740998
    30  H    8.758717   8.061362   6.798149   8.903518   8.340172
    31  H   10.026608   9.375474   8.169172  10.189918   9.631219
    32  H    8.417827   7.882182   6.771580   8.785766   8.384940
    33  H    9.671873   8.698081   7.405113   9.207042   8.376204
    34  H    9.373234   8.537326   7.383779   9.095074   8.418682
    35  H    7.929409   6.735476   5.373539   7.068161   6.077664
    36  H    6.941197   6.220863   5.278087   6.823464   6.388100
    37  H    4.930154   3.941593   3.087314   4.323248   3.861079
    38  H    2.197196   2.837778   3.052998   4.182465   4.923394
    39  H    2.197228   2.836630   3.056711   4.178253   4.920900
    40  H    2.172530   3.481423   4.159574   4.706693   5.743368
    41  H    1.099761   2.136090   3.336313   2.837394   4.062732
    42  H    1.099833   2.135730   3.330299   2.842309   4.063803
    43  H    3.085446   2.223092   1.077494   3.267419   3.237901
    44  H    2.837769   2.155228   3.193249   1.015103   2.118814
    45  H    4.669422   3.295885   3.266162   2.161594   1.079064
    46  O    7.655419   6.182481   5.097216   5.864855   4.547639
    47  H    8.250478   6.769462   5.726916   6.374564   5.039118
    48  H    8.202571   6.743135   5.670392   6.413248   5.108177
    49  Mn   5.681645   4.245837   3.077469   4.176281   3.015499
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.564345   0.000000
    23  H    7.290325   1.773523   0.000000
    24  H    7.388471   1.768786   1.777299   0.000000
    25  H    7.255246   2.497025   2.540369   3.101711   0.000000
    26  H    7.341511   2.501904   3.099363   2.555211   1.756717
    27  H    5.002210   4.793645   3.719460   4.612755   2.825491
    28  H    5.417976   4.241049   3.943717   2.908554   3.850703
    29  H    2.966156   6.347807   5.463546   4.995190   5.409998
    30  H    7.020046   6.605792   4.898460   6.190202   6.623786
    31  H    8.366068   8.072278   6.443981   7.840277   8.091536
    32  H    7.152737   8.274933   6.542826   7.668595   8.226133
    33  H    7.184260   7.646514   6.020691   7.564825   6.914751
    34  H    7.311876   9.117219   7.411435   8.809687   8.446798
    35  H    4.878612   6.202867   4.625760   5.877104   4.893247
    36  H    5.416914   9.648741   7.889758   8.871845   8.874609
    37  H    3.046900   9.471521   7.846944   8.466258   8.370512
    38  H    4.422226  10.109487   8.720906   8.554783   9.829182
    39  H    4.423748   9.245721   8.076480   7.577553   9.105288
    40  H    5.517794  10.974263   9.762848   9.304565  10.842523
    41  H    4.323130  10.901101   9.824958   9.288387  10.320215
    42  H    4.319003  11.630366  10.351316  10.088457  10.952971
    43  H    2.182743   8.020879   6.620428   6.622318   7.332346
    44  H    3.192679  11.300135  10.180114   9.941133  10.093036
    45  H    2.173408  10.115447   9.012598   9.053465   8.478034
    46  O    3.897330   7.622577   6.472655   7.236587   5.542138
    47  H    4.494659   7.437679   6.484598   7.180477   5.182741
    48  H    4.496425   8.217355   7.004367   7.932679   6.145062
    49  Mn   2.011048   7.417375   6.111736   6.579157   5.794111
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.904337   0.000000
    28  H    2.785049   4.219598   0.000000
    29  H    4.930807   4.248727   2.562359   0.000000
    30  H    7.621161   5.424590   7.276046   7.065920   0.000000
    31  H    9.233594   6.843371   9.038174   8.745578   1.773688
    32  H    9.139519   6.683920   8.415559   7.757638   1.777313
    33  H    8.278826   5.163512   8.309286   7.828767   2.536558
    34  H    9.682717   6.457209   9.317689   8.454943   3.098929
    35  H    6.071548   2.527994   5.877065   5.247417   3.550460
    36  H    9.745414   6.531567   8.634415   7.142082   4.085522
    37  H    8.940289   5.821255   7.404213   5.379624   5.534838
    38  H    9.680552   8.128921   7.257083   5.352937   7.266823
    39  H    8.667629   7.795173   6.050873   4.374192   7.671833
    40  H   10.433529   9.390105   7.802496   6.017812   8.821322
    41  H    9.809445   8.752339   7.134013   4.982794   9.605961
    42  H   10.700842   9.043885   8.166762   5.847684   9.286883
    43  H    7.327838   5.456237   5.136582   3.045753   5.906952
    44  H    9.843127   8.061609   7.540431   5.028984   9.897260
    45  H    8.506641   6.211092   6.743777   4.343259   8.996212
    46  O    6.394142   2.849309   6.028276   4.808075   6.654299
    47  H    6.005491   2.776583   5.918483   4.972084   7.282642
    48  H    7.161016   3.435404   6.927389   5.704826   6.666913
    49  Mn   6.267535   3.217909   5.054960   3.250688   6.047047
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769963   0.000000
    33  H    2.498633   3.099947   0.000000
    34  H    2.501244   2.556345   1.756696   0.000000
    35  H    4.712305   4.491432   2.861950   3.952730   0.000000
    36  H    4.323469   3.062613   3.829259   2.722150   4.219788
    37  H    6.384081   5.048471   5.402880   4.906447   4.249127
    38  H    8.404045   6.710700   8.501297   8.044654   7.284073
    39  H    9.058704   7.497451   9.090813   8.954718   7.488850
    40  H   10.014321   8.332995  10.197954   9.792552   8.844964
    41  H   10.951669   9.373909  10.570546  10.368236   8.669374
    42  H   10.420854   8.762897  10.071607   9.600803   8.492195
    43  H    7.322013   5.903733   6.786915   6.788853   4.930913
    44  H   11.154444   9.722328  10.166877   9.998937   8.043980
    45  H   10.244987   9.099125   8.775484   8.876158   6.408377
    46  O    7.776779   7.330084   5.687893   6.448177   3.165647
    47  H    8.449768   8.107046   6.329361   7.244152   3.762238
    48  H    7.592573   7.242449   5.353431   6.035684   3.206471
    49  Mn   7.377070   6.521222   5.789184   6.273651   3.190196
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562400   0.000000
    38  H    5.680029   4.381532   0.000000
    39  H    6.848257   5.372018   1.783179   0.000000
    40  H    7.443803   6.040023   1.767465   1.767660   0.000000
    41  H    7.991785   5.916513   3.093743   2.537369   2.487793
    42  H    7.027546   5.044145   2.535062   3.093412   2.488380
    43  H    4.804692   3.041116   2.736185   2.746055   4.045568
    44  H    7.658202   5.154086   4.745121   4.739575   4.991308
    45  H    6.975871   4.471811   5.982225   5.979026   6.766971
    46  O    5.924509   4.624277   7.889685   7.933182   9.227817
    47  H    6.870364   5.565300   8.608945   8.495318   9.858733
    48  H    5.693572   4.653308   8.329512   8.549879   9.758466
    49  Mn   5.062592   3.274163   5.890531   5.894883   7.191596
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759687   0.000000
    43  H    3.835595   3.825811   0.000000
    44  H    2.872135   2.881069   4.226104   0.000000
    45  H    4.938736   4.940880   4.251373   2.554529   0.000000
    46  O    8.195225   8.150779   5.293971   6.657271   4.356097
    47  H    8.693834   8.800607   5.952904   7.119824   4.737812
    48  H    8.818624   8.605065   5.845302   7.181903   4.874685
    49  Mn   6.254751   6.247787   3.270036   5.092200   3.271558
                   46         47         48         49
    46  O    0.000000
    47  H    0.978022   0.000000
    48  H    0.977674   1.615005   0.000000
    49  Mn   2.043985   2.721502   2.713615   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.366666   -2.781578   -2.098379
      2          6           0        3.902262   -3.269257   -0.698176
      3          6           0        2.555198   -2.729312   -0.306779
      4          6           0        2.183087   -1.708736    0.551110
      5          7           0        1.348218   -3.190913   -0.855302
      6          6           0        0.308251   -2.469839   -0.346576
      7          7           0        0.782252   -1.549749    0.519960
      8          6           0        2.879183    4.054364   -2.051966
      9          6           0        2.664156    4.156527   -0.516635
     10          6           0        1.557387    3.267417   -0.022012
     11          6           0        1.571876    1.989018    0.508769
     12          7           0        0.197550    3.607665   -0.094685
     13          6           0       -0.559945    2.572257    0.370080
     14          7           0        0.250983    1.560654    0.748206
     15          6           0       -4.256207    0.006213   -3.099210
     16          6           0       -4.902186   -0.403026   -1.759370
     17          6           0       -3.923144   -0.460259   -0.616739
     18          6           0       -2.562140   -0.207628   -0.535896
     19          7           0       -4.298303   -0.818504    0.688218
     20          6           0       -3.206225   -0.779540    1.504703
     21          7           0       -2.120359   -0.407893    0.790496
     22          1           0        5.357798   -3.190001   -2.321585
     23          1           0        4.433269   -1.688031   -2.135258
     24          1           0        3.685794   -3.111237   -2.893254
     25          1           0        4.632536   -2.957031    0.056408
     26          1           0        3.885107   -4.367471   -0.677120
     27          1           0        2.820723   -1.092678    1.163170
     28          1           0        1.263475   -3.952398   -1.520482
     29          1           0       -0.726791   -2.624542   -0.603245
     30          1           0        3.134069    3.030192   -2.348230
     31          1           0        3.701855    4.710531   -2.355081
     32          1           0        1.985491    4.361101   -2.609556
     33          1           0        3.590415    3.878493   -0.001687
     34          1           0        2.457459    5.199492   -0.241171
     35          1           0        2.425190    1.361697    0.704536
     36          1           0       -0.164529    4.493326   -0.432509
     37          1           0       -1.636406    2.577628    0.421641
     38          1           0       -3.810849    1.007286   -3.042987
     39          1           0       -3.481720   -0.706834   -3.407942
     40          1           0       -5.016871    0.027822   -3.885659
     41          1           0       -5.383485   -1.385508   -1.871409
     42          1           0       -5.704836    0.306540   -1.510569
     43          1           0       -1.889471    0.097705   -1.320293
     44          1           0       -5.238744   -1.066112    0.979239
     45          1           0       -3.231194   -1.012596    2.558003
     46          8           0        0.993394   -0.108128    3.115116
     47          1           0        1.401837   -0.888053    3.541048
     48          1           0        1.206976    0.714104    3.599019
     49         25           0       -0.249438   -0.187477    1.494330
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2067790      0.1613883      0.1235883
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.3587934065 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13200 LenP2D=   52098.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000430   -0.000170   -0.000018 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9904 S= 0.6137
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35849147     A.U. after   44 cycles
            NFock= 44  Conv=0.34D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9881 S= 0.6127
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9881,   after     0.7563
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13200 LenP2D=   52098.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027437    0.000002169   -0.000024388
      3        6          -0.000005569   -0.000050017   -0.000002569
      4        6           0.000102013    0.000058697    0.000167419
      5        7          -0.000023373   -0.000009482    0.000106523
      6        6           0.000072221   -0.000082999   -0.000121210
      7        7          -0.000188528   -0.000013800   -0.000124172
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003699   -0.000012447   -0.000003027
     10        6           0.000017809    0.000012396    0.000051529
     11        6           0.000048450    0.000028038   -0.000048691
     12        7           0.000017121    0.000036067    0.000044422
     13        6           0.000007018   -0.000045140    0.000148495
     14        7          -0.000148771    0.000159734   -0.000198749
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000028620   -0.000013008   -0.000003031
     17        6          -0.000092850    0.000000648    0.000089644
     18        6           0.000114307   -0.000022569   -0.000064992
     19        7           0.000083143    0.000048199   -0.000099639
     20        6          -0.000047305   -0.000011001   -0.000036482
     21        7          -0.000044859    0.000008645    0.000121705
     22        1          -0.000000606    0.000002610    0.000003343
     23        1           0.000000358   -0.000003944   -0.000006230
     24        1           0.000005734   -0.000003088   -0.000003308
     25        1           0.000004862    0.000003284    0.000002745
     26        1          -0.000005967   -0.000004977    0.000004719
     27        1           0.000011033    0.000016866   -0.000023154
     28        1          -0.000013895    0.000002264    0.000000606
     29        1          -0.000000405    0.000005400   -0.000014423
     30        1          -0.000000696   -0.000003914    0.000005920
     31        1           0.000000135   -0.000002107    0.000004812
     32        1           0.000000363    0.000002416   -0.000000380
     33        1           0.000012095   -0.000014639   -0.000001857
     34        1          -0.000007825    0.000007156   -0.000012986
     35        1           0.000014342   -0.000036958   -0.000001107
     36        1           0.000001370   -0.000002045   -0.000000258
     37        1          -0.000008259    0.000005673   -0.000040081
     38        1          -0.000001614   -0.000005338   -0.000005456
     39        1          -0.000003455   -0.000002077    0.000003187
     40        1          -0.000002098   -0.000005398    0.000001450
     41        1          -0.000016241   -0.000012206    0.000013382
     42        1           0.000007873   -0.000018248   -0.000014662
     43        1          -0.000009313    0.000009706   -0.000007615
     44        1           0.000002095    0.000012982    0.000012678
     45        1          -0.000000561   -0.000001382    0.000001400
     46        8          -0.000047758   -0.000665042    0.000012367
     47        1          -0.000013362    0.000097046   -0.000114715
     48        1           0.000074156    0.000352733   -0.000049311
     49       25           0.000040151    0.000126268    0.000239099
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000665042 RMS     0.000083163

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000319325 RMS     0.000045128
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15
 DE= -7.08D-06 DEPred=-5.28D-06 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 4.47D-02 DXNew= 2.4000D+00 1.3413D-01
 Trust test= 1.34D+00 RLast= 4.47D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00111   0.00230   0.00230   0.00230   0.00274
     Eigenvalues ---    0.00483   0.00732   0.00900   0.01141   0.01439
     Eigenvalues ---    0.01522   0.01543   0.01775   0.01838   0.01855
     Eigenvalues ---    0.01901   0.01910   0.01919   0.01941   0.02037
     Eigenvalues ---    0.02067   0.02112   0.02214   0.02226   0.02270
     Eigenvalues ---    0.02293   0.02707   0.02786   0.03098   0.03399
     Eigenvalues ---    0.03898   0.04000   0.04090   0.04125   0.04580
     Eigenvalues ---    0.04851   0.05300   0.05322   0.05341   0.05353
     Eigenvalues ---    0.05367   0.05416   0.05560   0.05563   0.05571
     Eigenvalues ---    0.08482   0.09425   0.09456   0.09510   0.09731
     Eigenvalues ---    0.12821   0.12859   0.12952   0.12997   0.13689
     Eigenvalues ---    0.14611   0.15862   0.15962   0.15993   0.15995
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16005   0.16011   0.16027   0.16041
     Eigenvalues ---    0.16127   0.17402   0.17841   0.20271   0.22141
     Eigenvalues ---    0.22714   0.22755   0.22795   0.23159   0.23455
     Eigenvalues ---    0.23574   0.23638   0.24710   0.24896   0.25000
     Eigenvalues ---    0.26454   0.27317   0.27331   0.28198   0.31758
     Eigenvalues ---    0.31919   0.32021   0.33738   0.33748   0.33873
     Eigenvalues ---    0.33882   0.33965   0.33974   0.33979   0.33992
     Eigenvalues ---    0.34072   0.34132   0.34195   0.34199   0.34252
     Eigenvalues ---    0.34273   0.34332   0.36159   0.36217   0.36340
     Eigenvalues ---    0.36348   0.36370   0.36444   0.39012   0.39478
     Eigenvalues ---    0.39967   0.42772   0.42881   0.43148   0.45029
     Eigenvalues ---    0.45115   0.45147   0.45155   0.45263   0.45946
     Eigenvalues ---    0.50272   0.50530   0.51169   0.51563   0.53297
     Eigenvalues ---    0.53455   0.53639   0.581631000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-1.70804115D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58408   -0.36973   -0.30743    0.00415    0.08893
 Iteration  1 RMS(Cart)=  0.01017995 RMS(Int)=  0.00003656
 Iteration  2 RMS(Cart)=  0.00005578 RMS(Int)=  0.00000368
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000368
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00002   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427  -0.00001   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00002   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00001   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00003   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00001   0.00000   0.00000   0.00000   5.93903
    R1        2.93612   0.00001   0.00004   0.00002   0.00005   2.93618
    R2        2.06921   0.00000   0.00002   0.00001   0.00003   2.06923
    R3        2.07151   0.00000  -0.00002  -0.00002  -0.00004   2.07146
    R4        2.07361   0.00000   0.00001  -0.00001   0.00000   2.07361
    R5        2.84045  -0.00002   0.00001  -0.00004  -0.00002   2.84043
    R6        2.07025   0.00000   0.00001   0.00000   0.00001   2.07026
    R7        2.07596   0.00000  -0.00002   0.00001  -0.00001   2.07594
    R8        2.61576   0.00003  -0.00005   0.00002  -0.00003   2.61573
    R9        2.65286   0.00000  -0.00006   0.00005  -0.00001   2.65286
   R10        2.66484  -0.00012   0.00003  -0.00025  -0.00022   2.66462
   R11        2.03593   0.00002   0.00002   0.00002   0.00004   2.03597
   R12        2.57744   0.00005   0.00004   0.00008   0.00012   2.57756
   R13        1.91740   0.00000   0.00000   0.00000  -0.00001   1.91739
   R14        2.55087   0.00004  -0.00006   0.00008   0.00003   2.55089
   R15        2.03628   0.00000  -0.00001   0.00000  -0.00001   2.03628
   R16        3.71732   0.00005   0.00009   0.00013   0.00022   3.71754
   R17        2.93603   0.00000   0.00001   0.00002   0.00003   2.93606
   R18        2.07153   0.00001  -0.00006   0.00000  -0.00005   2.07148
   R19        2.06942   0.00000   0.00004   0.00000   0.00004   2.06946
   R20        2.07326   0.00000   0.00001   0.00002   0.00002   2.07329
   R21        2.84095  -0.00004  -0.00007  -0.00009  -0.00017   2.84078
   R22        2.07046  -0.00001   0.00002  -0.00001   0.00000   2.07047
   R23        2.07559   0.00001   0.00000   0.00001   0.00001   2.07560
   R24        2.61592   0.00002  -0.00012   0.00003  -0.00009   2.61583
   R25        2.65250   0.00000   0.00008   0.00002   0.00009   2.65259
   R26        2.66283  -0.00010   0.00009  -0.00014  -0.00006   2.66277
   R27        2.03530   0.00001   0.00005   0.00004   0.00009   2.03539
   R28        2.57854   0.00000  -0.00010   0.00001  -0.00009   2.57845
   R29        1.91751   0.00000   0.00000  -0.00001  -0.00001   1.91750
   R30        2.55213   0.00004   0.00003   0.00005   0.00009   2.55221
   R31        2.03657  -0.00001   0.00000  -0.00004  -0.00003   2.03654
   R32        3.71421   0.00009  -0.00071   0.00041  -0.00030   3.71391
   R33        2.91529   0.00001  -0.00010   0.00000  -0.00010   2.91519
   R34        2.07324   0.00000  -0.00003  -0.00002  -0.00005   2.07319
   R35        2.07318   0.00000   0.00004   0.00002   0.00006   2.07323
   R36        2.06800   0.00000   0.00002   0.00000   0.00002   2.06802
   R37        2.84553  -0.00001   0.00005  -0.00002   0.00002   2.84556
   R38        2.07825   0.00000   0.00004   0.00002   0.00006   2.07830
   R39        2.07838   0.00000  -0.00001  -0.00001  -0.00002   2.07836
   R40        2.62031  -0.00005  -0.00008  -0.00008  -0.00016   2.62015
   R41        2.65370   0.00007   0.00013   0.00015   0.00029   2.65399
   R42        2.66886  -0.00005   0.00028  -0.00008   0.00020   2.66906
   R43        2.03617   0.00000   0.00002   0.00001   0.00003   2.03620
   R44        2.57780   0.00002  -0.00002   0.00002   0.00000   2.57780
   R45        1.91827   0.00000  -0.00001  -0.00001  -0.00002   1.91825
   R46        2.55450   0.00002  -0.00020   0.00004  -0.00017   2.55433
   R47        2.03914   0.00000   0.00001   0.00000   0.00001   2.03915
   R48        3.80033   0.00000   0.00103  -0.00003   0.00100   3.80133
   R49        1.84819  -0.00002   0.00002   0.00002   0.00004   1.84823
   R50        1.84754   0.00031  -0.00012   0.00045   0.00032   1.84786
   R51        3.86257   0.00010  -0.00448   0.00044  -0.00404   3.85853
    A1        1.91471   0.00001  -0.00004   0.00002  -0.00001   1.91470
    A2        1.94078  -0.00001   0.00002  -0.00007  -0.00005   1.94073
    A3        1.95309  -0.00001  -0.00003  -0.00008  -0.00011   1.95298
    A4        1.88624   0.00000   0.00003   0.00002   0.00006   1.88630
    A5        1.87751   0.00000  -0.00002   0.00009   0.00008   1.87758
    A6        1.88918   0.00001   0.00003   0.00002   0.00005   1.88923
    A7        1.97119  -0.00001  -0.00013   0.00003  -0.00009   1.97110
    A8        1.90925   0.00000   0.00003  -0.00010  -0.00007   1.90918
    A9        1.91317   0.00000   0.00000   0.00001   0.00001   1.91318
   A10        1.89195   0.00000   0.00002  -0.00003  -0.00002   1.89193
   A11        1.91785   0.00001   0.00010   0.00006   0.00016   1.91801
   A12        1.85680   0.00000  -0.00001   0.00002   0.00000   1.85680
   A13        2.30118  -0.00003  -0.00029  -0.00022  -0.00050   2.30068
   A14        2.15395   0.00002   0.00029   0.00015   0.00044   2.15439
   A15        1.82706   0.00001  -0.00002   0.00003   0.00001   1.82707
   A16        1.91397   0.00003   0.00000   0.00001   0.00001   1.91399
   A17        2.23267   0.00001  -0.00053   0.00014  -0.00039   2.23228
   A18        2.13650  -0.00004   0.00052  -0.00015   0.00037   2.13687
   A19        1.91345  -0.00005   0.00006  -0.00007  -0.00001   1.91344
   A20        2.18308   0.00001   0.00017  -0.00002   0.00015   2.18323
   A21        2.18659   0.00004  -0.00023   0.00007  -0.00016   2.18643
   A22        1.90927   0.00001  -0.00007  -0.00005  -0.00012   1.90915
   A23        2.17445   0.00001   0.00001   0.00008   0.00009   2.17454
   A24        2.19946  -0.00002   0.00006  -0.00003   0.00003   2.19948
   A25        1.86101  -0.00001   0.00003   0.00008   0.00011   1.86112
   A26        2.19954   0.00010  -0.00008   0.00010   0.00003   2.19957
   A27        2.22162  -0.00009   0.00003  -0.00017  -0.00013   2.22149
   A28        1.93980   0.00001  -0.00003  -0.00001  -0.00005   1.93975
   A29        1.91569   0.00001  -0.00009   0.00007  -0.00002   1.91567
   A30        1.95100   0.00000   0.00015   0.00001   0.00016   1.95116
   A31        1.88634  -0.00001   0.00004  -0.00002   0.00002   1.88636
   A32        1.88942   0.00000   0.00004   0.00000   0.00004   1.88945
   A33        1.87942   0.00000  -0.00011  -0.00004  -0.00015   1.87927
   A34        1.96939  -0.00003   0.00007  -0.00018  -0.00012   1.96927
   A35        1.90790   0.00002  -0.00012   0.00014   0.00002   1.90793
   A36        1.91380   0.00001   0.00010   0.00002   0.00012   1.91392
   A37        1.89407  -0.00001  -0.00006  -0.00011  -0.00017   1.89389
   A38        1.91828   0.00002   0.00007   0.00011   0.00018   1.91845
   A39        1.85687  -0.00001  -0.00006   0.00004  -0.00002   1.85685
   A40        2.29779  -0.00004  -0.00012  -0.00007  -0.00019   2.29759
   A41        2.15655   0.00002   0.00021   0.00004   0.00024   2.15679
   A42        1.82746   0.00002  -0.00006   0.00003  -0.00003   1.82743
   A43        1.91355   0.00000   0.00008   0.00001   0.00009   1.91364
   A44        2.23431   0.00003  -0.00064   0.00018  -0.00046   2.23385
   A45        2.13499  -0.00004   0.00054  -0.00020   0.00034   2.13533
   A46        1.91372  -0.00005   0.00003  -0.00007  -0.00004   1.91369
   A47        2.18280   0.00003   0.00006   0.00003   0.00010   2.18290
   A48        2.18661   0.00002  -0.00010   0.00004  -0.00006   2.18655
   A49        1.90754   0.00002   0.00003   0.00002   0.00006   1.90760
   A50        2.17367   0.00000   0.00008   0.00005   0.00013   2.17380
   A51        2.20197  -0.00002  -0.00011  -0.00007  -0.00019   2.20179
   A52        1.86250   0.00000  -0.00009   0.00001  -0.00009   1.86241
   A53        2.18163   0.00003   0.00056   0.00020   0.00076   2.18239
   A54        2.23906  -0.00004  -0.00046  -0.00020  -0.00068   2.23838
   A55        1.94714  -0.00001   0.00000  -0.00006  -0.00006   1.94708
   A56        1.94722   0.00000   0.00008   0.00003   0.00011   1.94733
   A57        1.91594   0.00000   0.00004   0.00002   0.00006   1.91600
   A58        1.89748   0.00000  -0.00009  -0.00002  -0.00011   1.89737
   A59        1.87651   0.00000   0.00012   0.00012   0.00025   1.87675
   A60        1.87685   0.00000  -0.00016  -0.00009  -0.00026   1.87659
   A61        1.97890  -0.00005   0.00029  -0.00015   0.00012   1.97903
   A62        1.90896   0.00002  -0.00008   0.00002  -0.00006   1.90891
   A63        1.90807   0.00002   0.00013   0.00009   0.00022   1.90829
   A64        1.90487   0.00002  -0.00023   0.00002  -0.00021   1.90467
   A65        1.90431   0.00001  -0.00013   0.00000  -0.00013   1.90418
   A66        1.85461  -0.00001   0.00001   0.00003   0.00005   1.85465
   A67        2.31243  -0.00002   0.00074  -0.00002   0.00071   2.31314
   A68        2.14260   0.00002  -0.00072   0.00002  -0.00070   2.14191
   A69        1.82815   0.00000  -0.00002   0.00001  -0.00001   1.82814
   A70        1.91341   0.00004  -0.00003   0.00005   0.00002   1.91344
   A71        2.24202  -0.00001  -0.00005   0.00006   0.00001   2.24203
   A72        2.12775  -0.00003   0.00008  -0.00010  -0.00003   2.12772
   A73        1.91245  -0.00004  -0.00001  -0.00007  -0.00008   1.91237
   A74        2.18480   0.00001   0.00002  -0.00002   0.00000   2.18480
   A75        2.18593   0.00003  -0.00001   0.00009   0.00009   2.18601
   A76        1.91209   0.00000   0.00008   0.00002   0.00009   1.91218
   A77        2.16465   0.00000   0.00005  -0.00002   0.00004   2.16469
   A78        2.20644   0.00000  -0.00013   0.00000  -0.00013   2.20632
   A79        1.85867   0.00000  -0.00002   0.00000  -0.00002   1.85866
   A80        2.21952   0.00011  -0.00048   0.00056   0.00007   2.21958
   A81        2.20500  -0.00011   0.00050  -0.00057  -0.00005   2.20494
   A82        1.94322   0.00003  -0.00096   0.00027  -0.00070   1.94252
   A83        2.17525   0.00029   0.00116   0.00024   0.00139   2.17663
   A84        2.16272  -0.00032   0.00017  -0.00077  -0.00061   2.16211
   A85        1.86960   0.00001   0.00108   0.00097   0.00206   1.87166
   A86        1.81179   0.00002  -0.00133  -0.00037  -0.00171   1.81008
   A87        1.67173   0.00006   0.00104  -0.00086   0.00016   1.67188
   A88        1.77367  -0.00001   0.00065  -0.00006   0.00059   1.77426
   A89        1.68271   0.00009   0.00050   0.00008   0.00060   1.68331
   A90        2.58196  -0.00014  -0.00111   0.00069  -0.00042   2.58155
    D1        3.12364  -0.00001  -0.00012   0.00011  -0.00001   3.12364
    D2        1.01490   0.00000  -0.00008   0.00020   0.00012   1.01502
    D3       -1.01481   0.00000  -0.00008   0.00023   0.00015  -1.01466
    D4        1.03804  -0.00001  -0.00016   0.00011  -0.00004   1.03800
    D5       -1.07070   0.00000  -0.00011   0.00020   0.00009  -1.07061
    D6       -3.10041   0.00000  -0.00011   0.00023   0.00012  -3.10029
    D7       -1.07704   0.00000  -0.00019   0.00020   0.00001  -1.07704
    D8        3.09740   0.00000  -0.00014   0.00028   0.00014   3.09754
    D9        1.06769   0.00000  -0.00014   0.00031   0.00017   1.06786
   D10       -1.78738   0.00001   0.00211   0.00375   0.00586  -1.78152
   D11        1.29873   0.00000   0.00164   0.00278   0.00442   1.30315
   D12        0.33118   0.00001   0.00207   0.00363   0.00570   0.33688
   D13       -2.86590   0.00000   0.00161   0.00265   0.00426  -2.86164
   D14        2.35368   0.00001   0.00212   0.00366   0.00578   2.35946
   D15       -0.84340   0.00000   0.00166   0.00269   0.00434  -0.83906
   D16        3.08918   0.00000  -0.00027   0.00079   0.00053   3.08971
   D17       -0.04223   0.00000   0.00043   0.00026   0.00069  -0.04154
   D18       -0.00454   0.00001   0.00013   0.00163   0.00175  -0.00279
   D19       -3.13595   0.00001   0.00082   0.00110   0.00192  -3.13403
   D20       -3.09497  -0.00002   0.00052  -0.00124  -0.00072  -3.09569
   D21        0.05820   0.00000   0.00084  -0.00006   0.00078   0.05897
   D22        0.00390  -0.00003   0.00015  -0.00200  -0.00184   0.00206
   D23       -3.12611  -0.00001   0.00047  -0.00082  -0.00035  -3.12646
   D24        0.00359   0.00001  -0.00036  -0.00069  -0.00105   0.00253
   D25       -3.09232   0.00003  -0.00025  -0.00110  -0.00136  -3.09368
   D26        3.13566   0.00001  -0.00102  -0.00020  -0.00121   3.13445
   D27        0.03976   0.00003  -0.00091  -0.00060  -0.00152   0.03824
   D28       -0.00181   0.00003  -0.00039   0.00165   0.00126  -0.00055
   D29       -3.13974   0.00001   0.00074   0.00060   0.00134  -3.13840
   D30        3.12818   0.00001  -0.00070   0.00047  -0.00024   3.12794
   D31       -0.00975  -0.00001   0.00042  -0.00058  -0.00016  -0.00990
   D32       -0.00105  -0.00002   0.00045  -0.00059  -0.00013  -0.00118
   D33        3.09410  -0.00004   0.00035  -0.00016   0.00018   3.09428
   D34        3.13681   0.00000  -0.00069   0.00048  -0.00021   3.13659
   D35       -0.05123  -0.00002  -0.00080   0.00090   0.00010  -0.05112
   D36        1.14765  -0.00005  -0.00275  -0.00490  -0.00764   1.14001
   D37        3.01561  -0.00005  -0.00218  -0.00477  -0.00695   3.00866
   D38       -0.57235  -0.00016  -0.00378  -0.00485  -0.00863  -0.58098
   D39       -1.93891  -0.00003  -0.00263  -0.00540  -0.00802  -1.94693
   D40       -0.07096  -0.00002  -0.00205  -0.00527  -0.00733  -0.07828
   D41        2.62428  -0.00014  -0.00365  -0.00535  -0.00901   2.61527
   D42       -1.04362   0.00001   0.00001   0.00016   0.00017  -1.04345
   D43        1.06568  -0.00001  -0.00010   0.00000  -0.00011   1.06557
   D44        3.09506   0.00000  -0.00019   0.00013  -0.00005   3.09500
   D45       -3.12935   0.00001   0.00004   0.00015   0.00020  -3.12916
   D46       -1.02006  -0.00001  -0.00007  -0.00001  -0.00008  -1.02014
   D47        1.00933   0.00000  -0.00016   0.00012  -0.00003   1.00930
   D48        1.06963   0.00001   0.00015   0.00015   0.00030   1.06993
   D49       -3.10425  -0.00001   0.00003  -0.00001   0.00002  -3.10424
   D50       -1.07487   0.00000  -0.00006   0.00012   0.00007  -1.07480
   D51        1.65625   0.00001   0.00371   0.00219   0.00591   1.66216
   D52       -1.41955   0.00001   0.00298   0.00247   0.00546  -1.41410
   D53       -0.46091   0.00001   0.00386   0.00221   0.00608  -0.45484
   D54        2.74647   0.00001   0.00313   0.00249   0.00562   2.75209
   D55       -2.48492   0.00001   0.00393   0.00217   0.00610  -2.47882
   D56        0.72246   0.00001   0.00320   0.00245   0.00565   0.72811
   D57       -3.08112   0.00001   0.00006   0.00047   0.00054  -3.08058
   D58        0.03288  -0.00002  -0.00061   0.00013  -0.00048   0.03239
   D59        0.00381   0.00001   0.00071   0.00023   0.00094   0.00475
   D60        3.11780  -0.00002   0.00003  -0.00011  -0.00008   3.11772
   D61        3.08789  -0.00002   0.00028  -0.00102  -0.00075   3.08714
   D62       -0.06423  -0.00001  -0.00027  -0.00048  -0.00075  -0.06498
   D63       -0.00290  -0.00001  -0.00029  -0.00080  -0.00109  -0.00399
   D64        3.12817   0.00000  -0.00083  -0.00026  -0.00109   3.12708
   D65       -0.00338  -0.00001  -0.00087   0.00041  -0.00046  -0.00384
   D66        3.13939  -0.00006  -0.00330  -0.00218  -0.00548   3.13390
   D67       -3.11925   0.00002  -0.00022   0.00073   0.00051  -3.11874
   D68        0.02352  -0.00003  -0.00265  -0.00186  -0.00451   0.01901
   D69        0.00089   0.00001  -0.00025   0.00110   0.00085   0.00174
   D70        3.14137   0.00000  -0.00057   0.00010  -0.00047   3.14090
   D71       -3.13015   0.00000   0.00029   0.00056   0.00084  -3.12931
   D72        0.01033  -0.00001  -0.00003  -0.00045  -0.00048   0.00986
   D73        0.00149   0.00000   0.00068  -0.00092  -0.00024   0.00125
   D74       -3.14133   0.00005   0.00321   0.00178   0.00499  -3.13634
   D75       -3.13897   0.00001   0.00100   0.00010   0.00111  -3.13787
   D76        0.00139   0.00005   0.00354   0.00281   0.00634   0.00773
   D77       -0.81996  -0.00002  -0.00398  -0.00295  -0.00693  -0.82688
   D78       -2.71471  -0.00004  -0.00312  -0.00283  -0.00595  -2.72066
   D79        0.89202   0.00008  -0.00255  -0.00368  -0.00624   0.88578
   D80        2.32307  -0.00007  -0.00694  -0.00611  -0.01305   2.31002
   D81        0.42832  -0.00010  -0.00609  -0.00599  -0.01207   0.41625
   D82       -2.24814   0.00002  -0.00552  -0.00684  -0.01236  -2.26050
   D83       -1.06445   0.00000   0.00013   0.00014   0.00027  -1.06418
   D84        3.08846   0.00001   0.00029   0.00020   0.00049   3.08896
   D85        1.06443   0.00000   0.00025   0.00010   0.00035   1.06478
   D86        1.06169   0.00000   0.00007   0.00009   0.00017   1.06185
   D87       -1.06858   0.00000   0.00024   0.00015   0.00039  -1.06819
   D88       -3.09261  -0.00001   0.00020   0.00005   0.00025  -3.09236
   D89        3.14045   0.00000  -0.00005   0.00001  -0.00004   3.14041
   D90        1.01018   0.00000   0.00011   0.00007   0.00018   1.01036
   D91       -1.01385  -0.00001   0.00007  -0.00003   0.00004  -1.01381
   D92        0.00972  -0.00002  -0.00753  -0.00732  -0.01485  -0.00513
   D93       -3.13500  -0.00003  -0.00667  -0.00742  -0.01409   3.13410
   D94        2.14227  -0.00002  -0.00761  -0.00738  -0.01500   2.12727
   D95       -1.00245  -0.00003  -0.00675  -0.00748  -0.01423  -1.01668
   D96       -2.12126  -0.00001  -0.00780  -0.00733  -0.01513  -2.13639
   D97        1.01720  -0.00002  -0.00694  -0.00743  -0.01436   1.00284
   D98        3.13855   0.00001   0.00062   0.00063   0.00125   3.13980
   D99       -0.00134   0.00000   0.00000   0.00009   0.00009  -0.00124
   D100      -0.00032   0.00002  -0.00013   0.00072   0.00059   0.00027
   D101      -3.14021   0.00001  -0.00075   0.00018  -0.00057  -3.14078
   D102      -3.13944  -0.00002  -0.00050  -0.00091  -0.00141  -3.14085
   D103      -0.00038   0.00000  -0.00047  -0.00035  -0.00081  -0.00119
   D104      -0.00023  -0.00002   0.00016  -0.00099  -0.00082  -0.00106
   D105       3.13883  -0.00001   0.00019  -0.00042  -0.00023   3.13860
   D106       0.00076  -0.00001   0.00004  -0.00019  -0.00015   0.00061
   D107      -3.14051   0.00000   0.00129   0.00072   0.00201  -3.13850
   D108       3.14078   0.00000   0.00062   0.00031   0.00092  -3.14148
   D109      -0.00049   0.00001   0.00186   0.00122   0.00308   0.00259
   D110       0.00073   0.00002  -0.00014   0.00091   0.00077   0.00150
   D111       3.14051   0.00001  -0.00010   0.00040   0.00030   3.14082
   D112      -3.13834   0.00000  -0.00017   0.00035   0.00017  -3.13816
   D113       0.00145   0.00000  -0.00012  -0.00017  -0.00029   0.00116
   D114      -0.00090   0.00000   0.00006  -0.00044  -0.00038  -0.00128
   D115       3.14037  -0.00001  -0.00117  -0.00135  -0.00252   3.13785
   D116      -3.14063   0.00001   0.00001   0.00009   0.00010  -3.14053
   D117       0.00064   0.00000  -0.00122  -0.00082  -0.00204  -0.00140
   D118      -1.10561  -0.00002  -0.00130   0.00015  -0.00116  -1.10677
   D119       0.83350   0.00000  -0.00033   0.00105   0.00072   0.83422
   D120       2.97848   0.00000   0.00076   0.00200   0.00275   2.98123
   D121       2.03637  -0.00001   0.00018   0.00124   0.00142   2.03779
   D122      -2.30771   0.00001   0.00115   0.00214   0.00329  -2.30442
   D123      -0.16273   0.00001   0.00224   0.00309   0.00533  -0.15740
   D124      -0.72485  -0.00001   0.00855   0.00403   0.01258  -0.71227
   D125      -2.60992  -0.00004   0.00722   0.00316   0.01038  -2.59954
   D126       1.50648  -0.00003   0.00606   0.00229   0.00836   1.51483
   D127       2.49060   0.00004   0.00223   0.00896   0.01118   2.50178
   D128       0.60553   0.00001   0.00090   0.00809   0.00898   0.61451
   D129      -1.56126   0.00002  -0.00026   0.00722   0.00697  -1.55429
         Item               Value     Threshold  Converged?
 Maximum Force            0.000319     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.050366     0.001800     NO 
 RMS     Displacement     0.010183     0.001200     NO 
 Predicted change in Energy=-5.297127D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.955399   -3.337828    0.340355
      3          6           0       -2.606169   -2.761357    0.013961
      4          6           0       -2.225533   -1.701256   -0.790575
      5          7           0       -1.409103   -3.223962    0.582974
      6          6           0       -0.366399   -2.467126    0.135294
      7          7           0       -0.829353   -1.521409   -0.709369
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.857458    4.115676    0.446776
     10          6           0       -1.716623    3.262994   -0.034119
     11          6           0       -1.688376    2.007118   -0.615576
     12          7           0       -0.366578    3.619001    0.110738
     13          6           0        0.426140    2.613388   -0.360520
     14          7           0       -0.351965    1.606720   -0.813531
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.743831   -0.351091    1.817136
     17          6           0        3.807774   -0.385233    0.638121
     18          6           0        2.445778   -0.156257    0.515713
     19          7           0        4.237584   -0.689115   -0.663931
     20          6           0        3.175143   -0.643004   -1.518270
     21          7           0        2.056655   -0.318062   -0.832356
     22          1           0       -5.465644   -3.340432    1.915028
     23          1           0       -4.563108   -1.817176    1.811970
     24          1           0       -3.815330   -3.252948    2.545606
     25          1           0       -4.665632   -3.011897   -0.427454
     26          1           0       -3.917502   -4.434170    0.282117
     27          1           0       -2.854971   -1.071359   -1.397046
     28          1           0       -1.331666   -4.009608    1.220359
     29          1           0        0.662805   -2.615380    0.417917
     30          1           0       -3.379421    2.916293    2.216818
     31          1           0       -3.976743    4.585807    2.260578
     32          1           0       -2.265955    4.255456    2.571383
     33          1           0       -3.757513    3.841327   -0.114535
     34          1           0       -2.658565    5.171138    0.216925
     35          1           0       -2.522948    1.376646   -0.872668
     36          1           0       -0.033088    4.495554    0.498100
     37          1           0        1.503587    2.635776   -0.365460
     38          1           0        3.593693    1.015125    3.096912
     39          1           0        3.267083   -0.710722    3.403939
     40          1           0        4.777053    0.022958    3.956974
     41          1           0        5.229285   -1.332520    1.920434
     42          1           0        5.548742    0.371133    1.616839
     43          1           0        1.738705    0.107191    1.284914
     44          1           0        5.192941   -0.907692   -0.928378
     45          1           0        3.243057   -0.838036   -2.577394
     46          8           0       -0.973712    0.004713   -3.258872
     47          1           0       -1.358400   -0.766616   -3.721078
     48          1           0       -1.178969    0.838149   -3.727311
     49         25           0        0.208534   -0.105951   -1.597791
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553757   0.000000
     3  C    2.548266   1.503089   0.000000
     4  C    3.594354   2.636249   1.384187   0.000000
     5  N    3.292410   2.560362   1.403832   2.207221   0.000000
     6  C    4.432986   3.698797   2.262269   2.213632   1.363983
     7  N    4.605712   3.764766   2.284239   1.410056   2.214711
     8  C    6.996060   7.517026   7.013952   6.357344   7.510893
     9  C    7.322131   7.534688   6.895220   5.980558   7.482418
    10  C    6.987951   6.980200   6.089860   5.047276   6.523493
    11  C    6.121096   5.884016   4.896632   3.751160   5.373892
    12  N    7.882250   7.831336   6.762699   5.707295   6.938012
    13  C    7.675612   7.423347   6.182476   5.082565   6.191361
    14  N    6.625645   6.226134   4.984603   3.801774   5.138409
    15  C    9.117422   9.117327   7.858489   7.599509   6.841806
    16  C    9.567269   9.315476   7.942501   7.562746   6.901822
    17  C    8.728354   8.311037   6.868348   6.338287   5.939464
    18  C    7.547744   7.150399   5.706178   5.090634   4.927012
    19  N    9.306612   8.668867   7.182665   6.543114   6.313897
    20  C    8.618119   7.846094   6.344975   5.551282   5.664970
    21  N    7.482465   6.829278   5.331779   4.500234   4.739082
    22  H    1.094991   2.181843   3.482238   4.528300   4.271235
    23  H    1.096172   2.201668   2.820270   3.500134   3.665682
    24  H    1.097308   2.211325   2.848326   4.008155   3.105268
    25  H    2.178183   1.095532   2.121086   2.793514   3.416272
    26  H    2.183362   1.098542   2.142384   3.388546   2.801282
    27  H    3.979555   3.060455   2.215612   1.077391   3.262624
    28  H    3.371482   2.847749   2.153575   3.189254   1.014641
    29  H    5.313441   4.675015   3.297072   3.261682   2.165738
    30  H    5.945101   6.554913   6.138909   5.630065   6.652392
    31  H    7.527844   8.153018   7.804266   7.204404   8.390448
    32  H    7.541854   8.092568   7.476083   6.840089   7.786505
    33  H    7.035617   7.196273   6.703546   5.790011   7.477958
    34  H    8.419219   8.608108   7.935264   6.959338   8.495461
    35  H    5.384270   5.074407   4.232742   3.093328   4.952286
    36  H    8.722345   8.761922   7.714784   6.698355   7.841655
    37  H    8.420594   8.122970   6.794342   5.735582   6.612096
    38  H    9.073928   9.139782   7.886995   7.506975   7.022658
    39  H    8.218189   8.273541   7.084641   6.981685   6.011733
    40  H    9.955308  10.031477   8.821095   8.634138   7.758537
    41  H    9.833172   9.532908   8.189661   7.941022   7.030971
    42  H   10.547271  10.281756   8.881683   8.398202   7.899696
    43  H    6.921592   6.721843   5.359274   4.826315   4.636593
    44  H   10.227064   9.550256   8.071567   7.462070   7.157953
    45  H    9.082609   8.159656   6.680398   5.817503   6.109268
    46  O    6.762325   5.746083   4.585574   3.251135   5.037231
    47  H    6.642292   5.463586   4.414344   3.195829   4.956409
    48  H    7.401702   6.457031   5.384279   4.020982   5.927248
    49  Mn   6.397372   5.616028   4.191834   3.020145   4.134547
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349875   0.000000
     8  C    7.227667   6.515421   0.000000
     9  C    7.045260   6.101362   1.553695   0.000000
    10  C    5.889489   4.912608   2.546826   1.503275   0.000000
    11  C    4.725494   3.632798   3.542199   2.634647   1.384238
    12  N    6.086177   5.225950   3.347214   2.562049   1.403690
    13  C    5.165808   4.335263   4.457992   3.700083   2.262732
    14  N    4.182905   3.166060   4.579442   3.763076   2.283204
    15  C    5.889126   6.400949   8.270311   8.469147   7.337426
    16  C    5.781059   6.230028   8.976473   8.922416   7.630610
    17  C    4.691571   4.960804   8.291590   8.044882   6.654353
    18  C    3.659668   3.753791   7.078792   6.810175   5.414718
    19  N    4.999674   5.135039   9.098767   8.640563   7.174149
    20  C    4.313260   4.178744   8.547446   7.930872   6.433420
    21  N    3.380239   3.129251   7.280717   6.741123   5.262962
    22  H    5.471052   5.629519   7.659547   8.034422   7.839615
    23  H    4.565747   4.515036   5.948700   6.322320   6.108899
    24  H    4.280450   4.744381   7.262893   7.721349   7.315535
    25  H    4.369996   4.125296   7.524754   7.405138   6.944466
    26  H    4.062161   4.359345   8.592401   8.616883   8.011879
    27  H    3.238707   2.185995   6.054496   5.505000   4.684017
    28  H    2.118574   3.188620   8.199028   8.303416   7.390037
    29  H    1.077551   2.166583   7.743365   7.596065   6.357774
    30  H    6.510933   5.895644   1.096178   2.200912   2.819897
    31  H    8.203371   7.484967   1.095113   2.182590   3.481898
    32  H    7.398376   6.797009   1.097136   2.209834   2.841723
    33  H    7.166495   6.138965   2.177286   1.095644   2.122774
    34  H    7.975198   6.999588   2.183712   1.098358   2.142731
    35  H    4.521204   3.360604   3.883658   3.058614   2.216220
    36  H    6.980089   6.188365   3.471399   2.850265   2.153312
    37  H    5.457766   4.779442   5.353854   4.676382   3.297414
    38  H    6.048106   6.362792   7.425596   7.632431   6.561686
    39  H    5.193379   5.861510   8.047697   8.339600   7.242098
    40  H    6.874653   7.455978   9.052903   9.346528   8.282178
    41  H    5.982117   6.607468   9.892054   9.861538   8.554803
    42  H    6.726038   7.047912   9.397082   9.276576   7.992124
    43  H    3.518551   3.636540   6.243721   6.155904   4.861917
    44  H    5.871073   6.057445  10.065755   9.588233   8.120123
    45  H    4.800081   4.532222   9.179171   8.420283   6.919907
    46  O    4.242544   2.974871   6.897265   5.846397   4.644065
    47  H    4.329827   3.149603   7.602207   6.592038   5.473549
    48  H    5.148284   3.846781   6.779052   5.566194   4.450686
    49  Mn   2.984841   1.967238   6.352450   5.603812   4.183430
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207453   0.000000
    13  C    2.214451   1.364458   0.000000
    14  N    1.409078   2.214445   1.350572   0.000000
    15  C    7.139240   6.452914   5.667342   6.125495   0.000000
    16  C    7.269974   6.692511   5.672106   6.059750   1.542654
    17  C    6.123950   5.808376   4.628656   4.835141   2.547854
    18  C    4.801170   4.725032   3.538030   3.564034   3.080853
    19  N    6.510685   6.352818   5.052296   5.133926   3.876339
    20  C    5.611758   5.775997   4.416049   4.242452   4.787355
    21  N    4.413470   4.718258   3.387419   3.083276   4.457657
    22  H    7.019116   8.814172   8.679815   7.620305  10.160971
    23  H    5.364912   7.075102   7.017279   6.029100   8.902121
    24  H    6.495021   8.065119   7.800611   6.847998   8.534900
    25  H    5.838660   7.920878   7.587782   6.331540   9.889802
    26  H    6.874958   8.802954   8.303510   7.099708   9.560733
    27  H    3.383586   5.519510   5.041570   3.711823   8.331566
    28  H    6.300706   7.769062   7.032292   6.053070   6.987392
    29  H    5.288066   6.326254   5.291690   4.513573   5.079095
    30  H    3.421796   3.742538   4.606161   4.479229   8.024967
    31  H    4.489824   4.311591   5.490535   5.609289   9.274575
    32  H    3.942757   3.172929   4.305789   4.704977   7.624509
    33  H    2.810105   3.405674   4.367069   4.132774   9.280680
    34  H    3.412528   2.770128   4.048572   4.368905   8.948688
    35  H    1.077080   3.262694   3.238664   2.183942   7.818097
    36  H    3.189446   1.014697   2.119120   3.188640   6.610075
    37  H    3.262882   2.165875   1.077691   2.168593   5.062707
    38  H    6.531989   5.601888   4.953956   5.586570   1.097084
    39  H    6.935397   6.541801   5.769906   6.021220   1.097108
    40  H    8.163754   7.360842   6.654437   7.181423   1.094348
    41  H    8.089410   7.688058   6.621416   6.874885   2.171372
    42  H    7.748291   6.914333   5.931165   6.500132   2.170940
    43  H    4.355052   4.259545   3.272813   3.320085   2.963579
    44  H    7.479739   7.244237   5.953391   6.089453   4.329511
    45  H    6.021849   6.334090   4.976131   4.691718   5.839134
    46  O    3.392254   4.978551   4.143092   2.988760   8.134951
    47  H    4.176916   5.907636   5.089435   3.885802   8.771090
    48  H    3.362867   4.808714   4.130753   3.124859   8.670176
    49  Mn   3.004676   4.138248   2.995496   1.965315   6.100255
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505804   0.000000
    18  C    2.648152   1.386523   0.000000
    19  N    2.554650   1.404429   2.210445   0.000000
    20  C    3.697422   2.262011   2.214945   1.364113   0.000000
    21  N    3.773833   2.287626   1.412405   2.218670   1.351695
    22  H   10.638567   9.816311   8.642201  10.384273   9.681262
    23  H    9.421706   8.573217   7.318703   9.211666   8.505863
    24  H    9.067010   8.365047   7.274025   9.040121   8.496682
    25  H   10.032749   8.934955   7.721165   9.204265   8.263128
    26  H    9.697758   8.729291   7.671143   9.023629   8.241356
    27  H    8.282001   7.000346   5.709115   7.140581   6.046524
    28  H    7.117060   6.315769   5.441867   6.752241   6.256631
    29  H    4.872329   3.861719   3.039052   4.202372   3.735094
    30  H    8.764860   8.065242   6.802004   8.905978   8.341570
    31  H   10.030853   9.377756   8.171934  10.190816   9.631699
    32  H    8.421774   7.884395   6.774173   8.787040   8.386044
    33  H    9.673705   8.698498   7.406666   9.205885   8.375047
    34  H    9.372895   8.536054   7.384087   9.092599   8.417084
    35  H    7.938904   6.742755   5.381973   7.072181   6.079805
    36  H    6.931723   6.212399   5.271094   6.816873   6.384612
    37  H    4.917752   3.929751   3.075652   4.314942   3.856614
    38  H    2.197087   2.837690   3.058175   4.178872   4.921837
    39  H    2.197286   2.836907   3.053494   4.182094   4.923534
    40  H    2.172539   3.481510   4.160438   4.706468   5.743512
    41  H    1.099790   2.135971   3.332378   2.841897   4.064433
    42  H    1.099822   2.135638   3.334518   2.836402   4.060956
    43  H    3.086108   2.223031   1.077510   3.267491   3.237898
    44  H    2.837138   2.155359   3.193268   1.015094   2.118854
    45  H    4.669190   3.295979   3.266158   2.161621   1.079070
    46  O    7.653937   6.180714   5.095715   5.862826   4.545573
    47  H    8.251164   6.770334   5.726666   6.377084   5.041890
    48  H    8.199679   6.739530   5.668411   6.407486   5.102153
    49  Mn   5.682494   4.246390   3.078098   4.176772   3.015878
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.559662   0.000000
    23  H    7.284303   1.773555   0.000000
    24  H    7.382709   1.768846   1.777311   0.000000
    25  H    7.253264   2.497033   2.540253   3.101645   0.000000
    26  H    7.339956   2.501880   3.099341   2.555212   1.756716
    27  H    5.001040   4.788960   3.711032   4.607182   2.825649
    28  H    5.414967   4.245013   3.949555   2.915031   3.850460
    29  H    2.963725   6.350191   5.467237   4.998725   5.409632
    30  H    7.022068   6.602272   4.895993   6.193355   6.617397
    31  H    8.367561   8.072266   6.445406   7.845596   8.088583
    32  H    7.154542   8.268393   6.536855   7.666639   8.219847
    33  H    7.184729   7.656010   6.031506   7.576835   6.920208
    34  H    7.312019   9.121955   7.416737   8.816240   8.450184
    35  H    4.883281   6.219448   4.644355   5.898135   4.903939
    36  H    5.413690   9.639658   7.880222   8.862106   8.870114
    37  H    3.041222   9.459696   7.834205   8.452352   8.364168
    38  H    4.424819  10.121231   8.729629   8.568198   9.841469
    39  H    4.423293   9.240819   8.066628   7.573653   9.105105
    40  H    5.518564  10.972455   9.758368   9.303363  10.844254
    41  H    4.321175  10.881784   9.804979   9.267359  10.307388
    42  H    4.320674  11.626750  10.347767  10.083770  10.952509
    43  H    2.182834   8.011603   6.610131   6.612653   7.326421
    44  H    3.192675  11.296398  10.174339   9.935681  10.093070
    45  H    2.173264  10.113619   9.008964   9.049738   8.479108
    46  O    3.895548   7.624742   6.474294   7.237342   5.545010
    47  H    4.495389   7.433684   6.479849   7.175631   5.179482
    48  H    4.492978   8.226306   7.013329   7.939582   6.153757
    49  Mn   2.011575   7.416067   6.109282   6.577447   5.794109
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.906029   0.000000
    28  H    2.783362   4.219547   0.000000
    29  H    4.930077   4.248863   2.562362   0.000000
    30  H    7.619836   5.407072   7.290702   7.083434   0.000000
    31  H    9.234598   6.829357   9.053157   8.762300   1.773693
    32  H    9.136626   6.668607   8.426710   7.773252   1.777324
    33  H    8.286542   5.156927   8.324894   7.842945   2.536503
    34  H    9.687679   6.450756   9.330255   8.467690   3.098957
    35  H    6.086370   2.525458   5.900140   5.267913   3.556540
    36  H    9.740395   6.522662   8.633988   7.145353   4.079951
    37  H    8.932620   5.814124   7.396932   5.375428   5.530878
    38  H    9.697214   8.132302   7.282071   5.380305   7.281025
    39  H    8.673413   7.788392   6.066231   4.396170   7.664235
    40  H   10.438671   9.386738   7.814544   6.034301   8.827661
    41  H    9.796327   8.742372   7.120602   4.975542   9.604690
    42  H   10.699636   9.043599   8.166278   5.850560   9.303221
    43  H    7.322721   5.448279   5.136086   3.053135   5.912251
    44  H    9.843858   8.063208   7.537205   5.025022   9.899521
    45  H    8.507796   6.215593   6.738685   4.334574   8.996480
    46  O    6.395951   2.857177   6.025481   4.802276   6.651911
    47  H    6.002127   2.780956   5.910627   4.963313   7.273716
    48  H    7.167456   3.447512   6.928456   5.701044   6.670332
    49  Mn   6.268310   3.218287   5.054970   3.250642   6.046373
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769894   0.000000
    33  H    2.498694   3.100064   0.000000
    34  H    2.501345   2.556578   1.756687   0.000000
    35  H    4.714813   4.496118   2.858945   3.950161   0.000000
    36  H    4.320520   3.056444   3.830754   2.725547   4.219715
    37  H    6.382219   5.045578   5.403285   4.908233   4.249194
    38  H    8.411940   6.716503   8.505353   8.040989   7.300792
    39  H    9.046187   7.481349   9.079964   8.936814   7.494727
    40  H   10.016301   8.332939  10.197840   9.786733   8.857084
    41  H   10.949577   9.371651  10.567512  10.364251   8.673991
    42  H   10.436127   8.778874  10.081979   9.610396   8.506521
    43  H    7.326409   5.907658   6.790482   6.791183   4.942507
    44  H   11.154868   9.723249  10.164947   9.995502   8.047127
    45  H   10.244489   9.099603   8.773260   8.873981   6.407630
    46  O    7.776178   7.330115   5.688235   6.450725   3.158529
    47  H    8.443006   8.101847   6.324241   7.242597   3.750091
    48  H    7.597848   7.247970   5.359115   6.043260   3.200819
    49  Mn   7.376731   6.521272   5.788833   6.273845   3.191378
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562398   0.000000
    38  H    5.658688   4.356957   0.000000
    39  H    6.814715   5.340162   1.783112   0.000000
    40  H    7.423300   6.018790   1.767609   1.767525   0.000000
    41  H    7.980103   5.903686   3.093655   2.537254   2.487837
    42  H    7.029883   5.041964   2.535263   3.093559   2.488567
    43  H    4.797506   3.028656   2.747483   2.737734   4.047043
    44  H    7.651228   5.146297   4.738964   4.745177   4.990565
    45  H    6.974164   4.470545   5.979540   5.982737   6.767010
    46  O    5.930200   4.629399   7.891649   7.930274   9.227138
    47  H    6.873743   5.570225   8.612945   8.494945   9.860005
    48  H    5.704712   4.661502   8.329444   8.545238   9.756381
    49  Mn   5.062114   3.273052   5.895452   5.893876   7.193289
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759732   0.000000
    43  H    3.828942   3.833565   0.000000
    44  H    2.880543   2.870561   4.226156   0.000000
    45  H    4.941667   4.936585   4.251347   2.554634   0.000000
    46  O    8.190884   8.151640   5.292798   6.655171   4.353823
    47  H    8.691634   8.803207   5.951097   7.123142   4.741995
    48  H    8.813316   8.604658   5.845470   7.175181   4.866848
    49  Mn   6.252225   6.251343   3.270603   5.092663   3.271681
                   46         47         48         49
    46  O    0.000000
    47  H    0.978042   0.000000
    48  H    0.977845   1.614777   0.000000
    49  Mn   2.041848   2.720314   2.711336   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.359674   -2.782049   -2.106642
      2          6           0        3.899836   -3.270061   -0.705016
      3          6           0        2.553371   -2.731385   -0.309878
      4          6           0        2.183596   -1.707010    0.544462
      5          7           0        1.344661   -3.197401   -0.850797
      6          6           0        0.305677   -2.476699   -0.339375
      7          7           0        0.782335   -1.551620    0.520385
      8          6           0        2.883855    4.056307   -2.045834
      9          6           0        2.663691    4.160010   -0.511317
     10          6           0        1.557083    3.269397   -0.019316
     11          6           0        1.573154    1.994057    0.518608
     12          7           0        0.196368    3.603884   -0.102494
     13          6           0       -0.560000    2.567545    0.361893
     14          7           0        0.252465    1.561261    0.750918
     15          6           0       -4.259136    0.022346   -3.096014
     16          6           0       -4.900821   -0.403950   -1.759491
     17          6           0       -3.921318   -0.460226   -0.617191
     18          6           0       -2.560103   -0.209182   -0.536456
     19          7           0       -4.297077   -0.816750    0.688227
     20          6           0       -3.204765   -0.779278    1.504471
     21          7           0       -2.118499   -0.409419    0.790110
     22          1           0        5.350584   -3.189493   -2.332677
     23          1           0        4.424998   -1.688456   -2.143792
     24          1           0        3.676755   -3.112536   -2.899413
     25          1           0        4.631961   -2.956861    0.047373
     26          1           0        3.884013   -4.368283   -0.683730
     27          1           0        2.823512   -1.086128    1.149262
     28          1           0        1.257957   -3.962141   -1.511971
     29          1           0       -0.730420   -2.635145   -0.589401
     30          1           0        3.141476    3.032226   -2.339933
     31          1           0        3.706388    4.713538   -2.347096
     32          1           0        1.991547    4.360872   -2.606846
     33          1           0        3.588725    3.884141    0.006992
     34          1           0        2.454325    5.202933   -0.237699
     35          1           0        2.427966    1.371476    0.723038
     36          1           0       -0.167071    4.486536   -0.446655
     37          1           0       -1.636755    2.568837    0.406772
     38          1           0       -3.823792    1.027305   -3.031777
     39          1           0       -3.477513   -0.680367   -3.410507
     40          1           0       -5.019971    0.042357   -3.882352
     41          1           0       -5.371882   -1.390507   -1.879257
     42          1           0       -5.710739    0.295244   -1.504990
     43          1           0       -1.886869    0.094094   -1.321190
     44          1           0       -5.237874   -1.062743    0.979439
     45          1           0       -3.229897   -1.011703    2.557913
     46          8           0        0.993217   -0.111080    3.114654
     47          1           0        1.408671   -0.890156    3.535375
     48          1           0        1.200513    0.709672    3.604118
     49         25           0       -0.247475   -0.187787    1.494796
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066535      0.1614797      0.1235841
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.3853930807 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13201 LenP2D=   52100.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000359   -0.000153    0.000198 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9881 S= 0.6127
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Density matrix is not changing but DIIS error= 3.95D-06 CofLast= 1.09D-02.
 Density matrix is not changing but DIIS error= 4.54D-06 CofLast= 2.23D-01.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35849693     A.U. after   46 cycles
            NFock= 46  Conv=0.88D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9862 S= 0.6118
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9862,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13201 LenP2D=   52100.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000030076    0.000007766    0.000021662
      3        6          -0.000043867    0.000070225    0.000154406
      4        6           0.000088648   -0.000045277    0.000052429
      5        7           0.000024386   -0.000124212   -0.000057826
      6        6           0.000002644   -0.000047217   -0.000067115
      7        7          -0.000160232    0.000135127   -0.000085463
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004668    0.000013125    0.000004685
     10        6           0.000052218    0.000054322   -0.000075986
     11        6          -0.000002907   -0.000051042    0.000056542
     12        7          -0.000007573    0.000015593    0.000122543
     13        6          -0.000016935   -0.000009124   -0.000000749
     14        7          -0.000092063    0.000140711   -0.000069059
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000008995    0.000001897    0.000000263
     17        6           0.000076582    0.000020803   -0.000033083
     18        6           0.000047117   -0.000086988   -0.000065034
     19        7          -0.000008059   -0.000042756   -0.000024729
     20        6           0.000001164    0.000051795   -0.000094783
     21        7          -0.000149690    0.000090071    0.000203752
     22        1           0.000005377    0.000008756    0.000004338
     23        1          -0.000001539    0.000008118   -0.000003630
     24        1           0.000002779    0.000002358   -0.000006090
     25        1           0.000004025    0.000002720    0.000001675
     26        1           0.000004547   -0.000000724    0.000001766
     27        1           0.000044616    0.000002545   -0.000050104
     28        1          -0.000030884   -0.000013687   -0.000004765
     29        1          -0.000009068    0.000020959    0.000004460
     30        1          -0.000004969   -0.000020172    0.000012854
     31        1           0.000008977   -0.000014027   -0.000000996
     32        1           0.000004099   -0.000001604   -0.000006691
     33        1           0.000015995   -0.000010157    0.000000014
     34        1          -0.000002505    0.000009611   -0.000002376
     35        1           0.000051800   -0.000030626   -0.000037592
     36        1          -0.000003962   -0.000003817    0.000015127
     37        1          -0.000012029    0.000010979   -0.000019011
     38        1           0.000002104    0.000003085   -0.000006257
     39        1           0.000000853   -0.000004230   -0.000001111
     40        1          -0.000004880   -0.000001787   -0.000004766
     41        1          -0.000008908   -0.000001193    0.000012955
     42        1           0.000007203   -0.000015112    0.000001639
     43        1           0.000000991    0.000022322   -0.000014164
     44        1           0.000005156    0.000004203    0.000010980
     45        1           0.000010227    0.000012048    0.000001571
     46        8          -0.000304985   -0.000429320   -0.000303222
     47        1           0.000055974    0.000026668   -0.000061038
     48        1           0.000076539    0.000252912    0.000036051
     49       25           0.000307423   -0.000060791    0.000365200
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000429320 RMS     0.000082115

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000358752 RMS     0.000045022
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16
 DE= -5.46D-06 DEPred=-5.30D-06 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 5.89D-02 DXNew= 2.4000D+00 1.7658D-01
 Trust test= 1.03D+00 RLast= 5.89D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00093   0.00230   0.00230   0.00230   0.00267
     Eigenvalues ---    0.00472   0.00732   0.00928   0.01129   0.01421
     Eigenvalues ---    0.01440   0.01566   0.01670   0.01801   0.01853
     Eigenvalues ---    0.01896   0.01912   0.01913   0.01939   0.01994
     Eigenvalues ---    0.02081   0.02119   0.02207   0.02262   0.02276
     Eigenvalues ---    0.02315   0.02725   0.02828   0.03144   0.03600
     Eigenvalues ---    0.03945   0.04001   0.04107   0.04167   0.04643
     Eigenvalues ---    0.04687   0.05300   0.05323   0.05341   0.05352
     Eigenvalues ---    0.05362   0.05391   0.05561   0.05563   0.05570
     Eigenvalues ---    0.08293   0.09441   0.09459   0.09518   0.10045
     Eigenvalues ---    0.12820   0.12836   0.12929   0.12989   0.13783
     Eigenvalues ---    0.14575   0.15838   0.15961   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16006   0.16011   0.16027   0.16044
     Eigenvalues ---    0.16127   0.17582   0.18059   0.20286   0.22170
     Eigenvalues ---    0.22612   0.22756   0.22793   0.23159   0.23471
     Eigenvalues ---    0.23572   0.23633   0.24681   0.24912   0.25160
     Eigenvalues ---    0.27310   0.27320   0.27606   0.28233   0.31751
     Eigenvalues ---    0.31913   0.31994   0.33739   0.33748   0.33873
     Eigenvalues ---    0.33881   0.33965   0.33975   0.33979   0.33992
     Eigenvalues ---    0.34075   0.34147   0.34197   0.34200   0.34261
     Eigenvalues ---    0.34283   0.34336   0.36159   0.36225   0.36340
     Eigenvalues ---    0.36351   0.36371   0.36449   0.38962   0.39250
     Eigenvalues ---    0.39967   0.42797   0.42886   0.43147   0.45039
     Eigenvalues ---    0.45116   0.45147   0.45155   0.45263   0.46180
     Eigenvalues ---    0.50283   0.50539   0.51254   0.51555   0.53296
     Eigenvalues ---    0.53459   0.53773   0.568401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.46229116D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18313    0.38204   -0.74882    0.03410    0.14956
 Iteration  1 RMS(Cart)=  0.00759241 RMS(Int)=  0.00001941
 Iteration  2 RMS(Cart)=  0.00003100 RMS(Int)=  0.00000240
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000240
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00003   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00003   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790  -0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711  -0.00001   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00003   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00003   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00002   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00002   0.00000   0.00000   0.00000   5.93903
    R1        2.93618   0.00001   0.00004   0.00002   0.00006   2.93623
    R2        2.06923  -0.00001   0.00001  -0.00001   0.00000   2.06923
    R3        2.07146   0.00001  -0.00002   0.00002  -0.00001   2.07146
    R4        2.07361   0.00000   0.00002  -0.00002   0.00000   2.07361
    R5        2.84043  -0.00001  -0.00005   0.00005   0.00000   2.84042
    R6        2.07026   0.00000   0.00000   0.00000   0.00000   2.07026
    R7        2.07594   0.00000  -0.00001   0.00000  -0.00001   2.07593
    R8        2.61573   0.00007  -0.00005   0.00012   0.00007   2.61580
    R9        2.65286  -0.00003   0.00005  -0.00010  -0.00004   2.65281
   R10        2.66462  -0.00009  -0.00016  -0.00011  -0.00027   2.66435
   R11        2.03597   0.00000   0.00006  -0.00004   0.00001   2.03599
   R12        2.57756   0.00004   0.00003   0.00006   0.00010   2.57765
   R13        1.91739   0.00001  -0.00002   0.00002   0.00000   1.91740
   R14        2.55089   0.00004   0.00006   0.00001   0.00007   2.55096
   R15        2.03628  -0.00001   0.00000  -0.00003  -0.00003   2.03625
   R16        3.71754   0.00002   0.00032  -0.00015   0.00017   3.71771
   R17        2.93606  -0.00001  -0.00003   0.00003   0.00000   2.93606
   R18        2.07148   0.00002  -0.00003   0.00003   0.00000   2.07148
   R19        2.06946  -0.00002   0.00003  -0.00003   0.00000   2.06946
   R20        2.07329   0.00000   0.00000   0.00002   0.00002   2.07331
   R21        2.84078  -0.00002  -0.00004  -0.00007  -0.00011   2.84066
   R22        2.07047  -0.00001   0.00001  -0.00003  -0.00002   2.07045
   R23        2.07560   0.00001   0.00000   0.00002   0.00002   2.07562
   R24        2.61583   0.00005  -0.00007   0.00008   0.00001   2.61584
   R25        2.65259  -0.00003   0.00008  -0.00007   0.00001   2.65260
   R26        2.66277  -0.00009  -0.00006  -0.00004  -0.00010   2.66267
   R27        2.03539  -0.00001   0.00003   0.00000   0.00003   2.03542
   R28        2.57845   0.00001  -0.00005  -0.00001  -0.00006   2.57839
   R29        1.91750   0.00000  -0.00001   0.00001   0.00000   1.91750
   R30        2.55221   0.00002   0.00005   0.00001   0.00005   2.55227
   R31        2.03654  -0.00001   0.00001  -0.00006  -0.00004   2.03650
   R32        3.71391   0.00011  -0.00007   0.00021   0.00014   3.71405
   R33        2.91519   0.00002  -0.00004   0.00004   0.00000   2.91519
   R34        2.07319   0.00000  -0.00002  -0.00001  -0.00003   2.07316
   R35        2.07323   0.00000   0.00002   0.00001   0.00004   2.07327
   R36        2.06802  -0.00001   0.00001  -0.00001   0.00000   2.06801
   R37        2.84556  -0.00001   0.00003  -0.00001   0.00002   2.84558
   R38        2.07830   0.00000   0.00002   0.00000   0.00002   2.07832
   R39        2.07836   0.00000  -0.00001  -0.00002  -0.00003   2.07834
   R40        2.62015   0.00000  -0.00014   0.00006  -0.00008   2.62007
   R41        2.65399   0.00001   0.00024  -0.00007   0.00017   2.65416
   R42        2.66906  -0.00010   0.00010  -0.00010   0.00000   2.66905
   R43        2.03620  -0.00001   0.00002  -0.00001   0.00001   2.03620
   R44        2.57780   0.00002  -0.00002   0.00004   0.00002   2.57782
   R45        1.91825   0.00000  -0.00002   0.00001   0.00000   1.91824
   R46        2.55433   0.00007  -0.00007   0.00005  -0.00002   2.55431
   R47        2.03915   0.00000   0.00001  -0.00001   0.00000   2.03915
   R48        3.80133  -0.00006   0.00064  -0.00015   0.00049   3.80181
   R49        1.84823  -0.00001  -0.00002  -0.00001  -0.00002   1.84821
   R50        1.84786   0.00018   0.00027  -0.00005   0.00022   1.84807
   R51        3.85853   0.00036  -0.00198   0.00177  -0.00021   3.85832
    A1        1.91470   0.00001   0.00002   0.00003   0.00005   1.91475
    A2        1.94073  -0.00001  -0.00003  -0.00003  -0.00006   1.94067
    A3        1.95298  -0.00001  -0.00004  -0.00004  -0.00008   1.95290
    A4        1.88630   0.00000   0.00003  -0.00001   0.00002   1.88632
    A5        1.87758   0.00000  -0.00001   0.00007   0.00006   1.87764
    A6        1.88923   0.00000   0.00004  -0.00002   0.00002   1.88924
    A7        1.97110   0.00003  -0.00006   0.00018   0.00012   1.97122
    A8        1.90918  -0.00001   0.00002  -0.00007  -0.00005   1.90913
    A9        1.91318  -0.00001  -0.00001  -0.00003  -0.00005   1.91313
   A10        1.89193  -0.00001  -0.00002  -0.00003  -0.00005   1.89189
   A11        1.91801  -0.00001   0.00006  -0.00004   0.00002   1.91803
   A12        1.85680   0.00001   0.00002  -0.00003  -0.00001   1.85679
   A13        2.30068   0.00003  -0.00025   0.00008  -0.00017   2.30051
   A14        2.15439  -0.00002   0.00024   0.00001   0.00025   2.15465
   A15        1.82707  -0.00001   0.00002  -0.00005  -0.00003   1.82704
   A16        1.91399   0.00004  -0.00008   0.00018   0.00010   1.91409
   A17        2.23228   0.00003  -0.00018   0.00009  -0.00008   2.23220
   A18        2.13687  -0.00007   0.00025  -0.00027  -0.00003   2.13685
   A19        1.91344  -0.00004   0.00005  -0.00011  -0.00006   1.91338
   A20        2.18323  -0.00001   0.00008  -0.00008   0.00000   2.18323
   A21        2.18643   0.00005  -0.00014   0.00020   0.00006   2.18649
   A22        1.90915   0.00004  -0.00020   0.00022   0.00001   1.90917
   A23        2.17454  -0.00001   0.00011  -0.00007   0.00004   2.17458
   A24        2.19948  -0.00003   0.00009  -0.00015  -0.00005   2.19943
   A25        1.86112  -0.00004   0.00020  -0.00023  -0.00003   1.86109
   A26        2.19957   0.00009   0.00040  -0.00016   0.00025   2.19982
   A27        2.22149  -0.00005  -0.00065   0.00042  -0.00023   2.22126
   A28        1.93975   0.00001   0.00000   0.00004   0.00003   1.93979
   A29        1.91567   0.00001   0.00000   0.00000   0.00000   1.91567
   A30        1.95116  -0.00001   0.00003   0.00002   0.00005   1.95121
   A31        1.88636  -0.00001   0.00002  -0.00003  -0.00001   1.88634
   A32        1.88945   0.00000   0.00001   0.00000   0.00001   1.88946
   A33        1.87927   0.00000  -0.00005  -0.00004  -0.00009   1.87917
   A34        1.96927  -0.00003   0.00009  -0.00021  -0.00013   1.96915
   A35        1.90793   0.00002   0.00000   0.00012   0.00013   1.90805
   A36        1.91392   0.00000   0.00000   0.00002   0.00002   1.91394
   A37        1.89389   0.00000  -0.00009  -0.00006  -0.00016   1.89374
   A38        1.91845   0.00002   0.00006   0.00007   0.00013   1.91858
   A39        1.85685   0.00000  -0.00007   0.00008   0.00001   1.85686
   A40        2.29759   0.00000  -0.00017   0.00011  -0.00006   2.29753
   A41        2.15679  -0.00003   0.00027  -0.00021   0.00005   2.15684
   A42        1.82743   0.00003  -0.00007   0.00007   0.00000   1.82744
   A43        1.91364  -0.00001   0.00005  -0.00001   0.00004   1.91369
   A44        2.23385   0.00007  -0.00022   0.00014  -0.00007   2.23378
   A45        2.13533  -0.00006   0.00015  -0.00013   0.00003   2.13536
   A46        1.91369  -0.00004   0.00006  -0.00011  -0.00006   1.91363
   A47        2.18290   0.00002   0.00003   0.00002   0.00005   2.18295
   A48        2.18655   0.00003  -0.00009   0.00009   0.00000   2.18654
   A49        1.90760   0.00002  -0.00007   0.00014   0.00007   1.90767
   A50        2.17380  -0.00001   0.00015  -0.00009   0.00005   2.17385
   A51        2.20179  -0.00001  -0.00008  -0.00004  -0.00012   2.20167
   A52        1.86241   0.00000   0.00003  -0.00009  -0.00006   1.86235
   A53        2.18239  -0.00001   0.00033   0.00017   0.00050   2.18289
   A54        2.23838   0.00001  -0.00036  -0.00009  -0.00046   2.23792
   A55        1.94708  -0.00001  -0.00002  -0.00006  -0.00008   1.94700
   A56        1.94733   0.00000   0.00003   0.00002   0.00005   1.94739
   A57        1.91600   0.00000   0.00005   0.00001   0.00006   1.91606
   A58        1.89737   0.00001  -0.00007   0.00004  -0.00003   1.89735
   A59        1.87675   0.00000   0.00007   0.00010   0.00017   1.87692
   A60        1.87659   0.00000  -0.00007  -0.00010  -0.00017   1.87642
   A61        1.97903  -0.00007   0.00009  -0.00016  -0.00006   1.97896
   A62        1.90891   0.00002  -0.00001  -0.00002  -0.00002   1.90888
   A63        1.90829   0.00001   0.00009   0.00004   0.00013   1.90842
   A64        1.90467   0.00002  -0.00014   0.00008  -0.00006   1.90460
   A65        1.90418   0.00003  -0.00009   0.00009   0.00000   1.90418
   A66        1.85465  -0.00001   0.00005  -0.00003   0.00002   1.85468
   A67        2.31314  -0.00012   0.00050  -0.00031   0.00018   2.31332
   A68        2.14191   0.00011  -0.00046   0.00031  -0.00016   2.14175
   A69        1.82814   0.00000  -0.00003   0.00001  -0.00002   1.82811
   A70        1.91344   0.00004   0.00002   0.00008   0.00009   1.91353
   A71        2.24203  -0.00001  -0.00001  -0.00002  -0.00003   2.24201
   A72        2.12772  -0.00003  -0.00001  -0.00005  -0.00006   2.12765
   A73        1.91237  -0.00003  -0.00001  -0.00008  -0.00009   1.91228
   A74        2.18480   0.00000  -0.00005   0.00002  -0.00003   2.18477
   A75        2.18601   0.00002   0.00006   0.00006   0.00012   2.18613
   A76        1.91218   0.00000  -0.00001   0.00010   0.00009   1.91227
   A77        2.16469  -0.00001   0.00005  -0.00008  -0.00004   2.16465
   A78        2.20632   0.00001  -0.00003  -0.00002  -0.00005   2.20626
   A79        1.85866  -0.00001   0.00004  -0.00011  -0.00007   1.85859
   A80        2.21958   0.00016   0.00035   0.00012   0.00047   2.22005
   A81        2.20494  -0.00014  -0.00039  -0.00001  -0.00040   2.20454
   A82        1.94252   0.00010  -0.00058   0.00031  -0.00027   1.94225
   A83        2.17663   0.00016   0.00284  -0.00031   0.00253   2.17917
   A84        2.16211  -0.00026  -0.00221  -0.00008  -0.00228   2.15983
   A85        1.87166  -0.00001   0.00125   0.00048   0.00173   1.87338
   A86        1.81008   0.00007  -0.00020  -0.00031  -0.00050   1.80957
   A87        1.67188   0.00000   0.00016   0.00043   0.00057   1.67245
   A88        1.77426  -0.00002   0.00011   0.00010   0.00021   1.77448
   A89        1.68331   0.00007   0.00077   0.00028   0.00106   1.68437
   A90        2.58155  -0.00010  -0.00119  -0.00061  -0.00180   2.57975
    D1        3.12364   0.00000   0.00003   0.00014   0.00017   3.12381
    D2        1.01502   0.00000   0.00008   0.00011   0.00018   1.01521
    D3       -1.01466   0.00000   0.00006   0.00020   0.00025  -1.01440
    D4        1.03800   0.00000   0.00000   0.00015   0.00015   1.03815
    D5       -1.07061   0.00000   0.00006   0.00011   0.00016  -1.07045
    D6       -3.10029   0.00000   0.00003   0.00020   0.00023  -3.10006
    D7       -1.07704   0.00000   0.00001   0.00022   0.00023  -1.07681
    D8        3.09754   0.00000   0.00006   0.00018   0.00024   3.09778
    D9        1.06786   0.00000   0.00004   0.00027   0.00031   1.06817
   D10       -1.78152  -0.00001   0.00023   0.00188   0.00211  -1.77942
   D11        1.30315   0.00002   0.00058   0.00294   0.00352   1.30667
   D12        0.33688  -0.00001   0.00020   0.00189   0.00209   0.33897
   D13       -2.86164   0.00002   0.00055   0.00295   0.00350  -2.85813
   D14        2.35946  -0.00002   0.00024   0.00182   0.00206   2.36152
   D15       -0.83906   0.00002   0.00059   0.00288   0.00347  -0.83558
   D16        3.08971  -0.00004  -0.00025   0.00026   0.00001   3.08972
   D17       -0.04154   0.00000   0.00007   0.00013   0.00020  -0.04133
   D18       -0.00279  -0.00006  -0.00056  -0.00066  -0.00122  -0.00400
   D19       -3.13403  -0.00003  -0.00024  -0.00078  -0.00102  -3.13505
   D20       -3.09569   0.00003   0.00022   0.00032   0.00054  -3.09515
   D21        0.05897   0.00000   0.00048  -0.00051  -0.00003   0.05894
   D22        0.00206   0.00006   0.00048   0.00114   0.00162   0.00368
   D23       -3.12646   0.00002   0.00074   0.00031   0.00105  -3.12542
   D24        0.00253   0.00005   0.00045  -0.00005   0.00039   0.00292
   D25       -3.09368   0.00005   0.00134  -0.00064   0.00069  -3.09299
   D26        3.13445   0.00002   0.00014   0.00006   0.00021   3.13466
   D27        0.03824   0.00002   0.00104  -0.00053   0.00051   0.03875
   D28       -0.00055  -0.00003  -0.00022  -0.00123  -0.00144  -0.00200
   D29       -3.13840  -0.00004   0.00026  -0.00072  -0.00046  -3.13886
   D30        3.12794   0.00000  -0.00048  -0.00040  -0.00087   3.12707
   D31       -0.00990   0.00000   0.00000   0.00011   0.00011  -0.00979
   D32       -0.00118  -0.00001  -0.00014   0.00078   0.00064  -0.00054
   D33        3.09428  -0.00001  -0.00100   0.00136   0.00036   3.09464
   D34        3.13659   0.00000  -0.00062   0.00027  -0.00035   3.13624
   D35       -0.05112   0.00000  -0.00148   0.00084  -0.00064  -0.05177
   D36        1.14001  -0.00004  -0.00333  -0.00238  -0.00570   1.13431
   D37        3.00866  -0.00004  -0.00285  -0.00222  -0.00506   3.00360
   D38       -0.58098  -0.00012  -0.00438  -0.00289  -0.00727  -0.58825
   D39       -1.94693  -0.00003  -0.00229  -0.00307  -0.00535  -1.95228
   D40       -0.07828  -0.00004  -0.00181  -0.00291  -0.00471  -0.08299
   D41        2.61527  -0.00011  -0.00334  -0.00358  -0.00692   2.60835
   D42       -1.04345   0.00001   0.00046  -0.00013   0.00033  -1.04311
   D43        1.06557   0.00000   0.00040  -0.00026   0.00014   1.06571
   D44        3.09500   0.00001   0.00032  -0.00008   0.00024   3.09524
   D45       -3.12916   0.00000   0.00044  -0.00012   0.00032  -3.12883
   D46       -1.02014  -0.00001   0.00038  -0.00025   0.00013  -1.02001
   D47        1.00930   0.00000   0.00030  -0.00007   0.00023   1.00952
   D48        1.06993   0.00000   0.00049  -0.00009   0.00040   1.07033
   D49       -3.10424  -0.00001   0.00043  -0.00022   0.00021  -3.10403
   D50       -1.07480   0.00000   0.00035  -0.00004   0.00031  -1.07450
   D51        1.66216   0.00000   0.00236   0.00279   0.00515   1.66731
   D52       -1.41410   0.00002   0.00166   0.00365   0.00531  -1.40878
   D53       -0.45484   0.00000   0.00236   0.00282   0.00518  -0.44966
   D54        2.75209   0.00002   0.00167   0.00368   0.00535   2.75744
   D55       -2.47882  -0.00001   0.00247   0.00272   0.00518  -2.47364
   D56        0.72811   0.00001   0.00177   0.00358   0.00535   0.73346
   D57       -3.08058  -0.00001  -0.00052   0.00081   0.00029  -3.08028
   D58        0.03239   0.00001  -0.00096   0.00117   0.00020   0.03260
   D59        0.00475  -0.00003   0.00009   0.00006   0.00015   0.00490
   D60        3.11772  -0.00001  -0.00035   0.00042   0.00006   3.11778
   D61        3.08714   0.00002   0.00041  -0.00030   0.00011   3.08725
   D62       -0.06498   0.00000   0.00010  -0.00064  -0.00054  -0.06551
   D63       -0.00399   0.00004  -0.00012   0.00036   0.00024  -0.00375
   D64        3.12708   0.00002  -0.00043   0.00002  -0.00041   3.12668
   D65       -0.00384   0.00001  -0.00003  -0.00046  -0.00049  -0.00434
   D66        3.13390  -0.00001  -0.00220  -0.00208  -0.00428   3.12962
   D67       -3.11874  -0.00001   0.00039  -0.00080  -0.00040  -3.11914
   D68        0.01901  -0.00003  -0.00178  -0.00242  -0.00420   0.01481
   D69        0.00174  -0.00003   0.00010  -0.00067  -0.00056   0.00118
   D70        3.14090  -0.00002  -0.00051  -0.00046  -0.00096   3.13994
   D71       -3.12931  -0.00001   0.00041  -0.00033   0.00009  -3.12922
   D72        0.00986   0.00000  -0.00020  -0.00012  -0.00032   0.00954
   D73        0.00125   0.00002  -0.00004   0.00068   0.00064   0.00189
   D74       -3.13634   0.00004   0.00221   0.00237   0.00459  -3.13175
   D75       -3.13787   0.00000   0.00058   0.00047   0.00105  -3.13682
   D76        0.00773   0.00002   0.00284   0.00216   0.00499   0.01273
   D77       -0.82688   0.00001  -0.00016  -0.00417  -0.00433  -0.83121
   D78       -2.72066  -0.00005  -0.00039  -0.00403  -0.00442  -2.72507
   D79        0.88578   0.00003   0.00045  -0.00354  -0.00309   0.88268
   D80        2.31002  -0.00002  -0.00281  -0.00614  -0.00895   2.30107
   D81        0.41625  -0.00008  -0.00304  -0.00600  -0.00904   0.40721
   D82       -2.26050   0.00001  -0.00219  -0.00552  -0.00772  -2.26822
   D83       -1.06418   0.00000  -0.00002   0.00015   0.00013  -1.06406
   D84        3.08896   0.00000   0.00010   0.00017   0.00027   3.08922
   D85        1.06478   0.00000  -0.00001   0.00019   0.00018   1.06496
   D86        1.06185   0.00000  -0.00010   0.00017   0.00007   1.06193
   D87       -1.06819   0.00000   0.00002   0.00019   0.00022  -1.06798
   D88       -3.09236   0.00000  -0.00009   0.00021   0.00013  -3.09224
   D89        3.14041   0.00000  -0.00013   0.00006  -0.00007   3.14034
   D90        1.01036   0.00000  -0.00001   0.00008   0.00007   1.01043
   D91       -1.01381   0.00000  -0.00012   0.00010  -0.00001  -1.01383
   D92       -0.00513  -0.00002  -0.00402  -0.00713  -0.01116  -0.01629
   D93        3.13410  -0.00001  -0.00351  -0.00678  -0.01029   3.12381
   D94        2.12727  -0.00002  -0.00407  -0.00721  -0.01128   2.11600
   D95       -1.01668  -0.00002  -0.00356  -0.00685  -0.01041  -1.02709
   D96       -2.13639  -0.00001  -0.00413  -0.00715  -0.01128  -2.14767
   D97        1.00284   0.00000  -0.00362  -0.00679  -0.01042   0.99242
   D98        3.13980   0.00000   0.00037   0.00029   0.00066   3.14046
   D99       -0.00124   0.00001   0.00006   0.00033   0.00039  -0.00085
   D100       0.00027   0.00000  -0.00007  -0.00002  -0.00009   0.00017
   D101      -3.14078   0.00000  -0.00039   0.00002  -0.00036  -3.14114
   D102      -3.14085   0.00001  -0.00029   0.00000  -0.00028  -3.14113
   D103      -0.00119   0.00000  -0.00032  -0.00037  -0.00069  -0.00188
   D104      -0.00106   0.00002   0.00010   0.00027   0.00037  -0.00068
   D105       3.13860   0.00000   0.00007  -0.00010  -0.00003   3.13857
   D106       0.00061  -0.00001   0.00002  -0.00024  -0.00022   0.00039
   D107      -3.13850  -0.00001   0.00057   0.00042   0.00100  -3.13749
   D108      -3.14148  -0.00002   0.00031  -0.00028   0.00003  -3.14146
   D109       0.00259  -0.00001   0.00086   0.00038   0.00125   0.00384
   D110       0.00150  -0.00002  -0.00009  -0.00044  -0.00053   0.00096
   D111       3.14082  -0.00001  -0.00007  -0.00029  -0.00037   3.14045
   D112      -3.13816  -0.00001  -0.00006  -0.00007  -0.00012  -3.13829
   D113       0.00116   0.00001  -0.00004   0.00008   0.00004   0.00120
   D114      -0.00128   0.00002   0.00004   0.00041   0.00046  -0.00082
   D115       3.13785   0.00002  -0.00051  -0.00024  -0.00075   3.13710
   D116      -3.14053   0.00001   0.00003   0.00026   0.00029  -3.14025
   D117      -0.00140   0.00001  -0.00053  -0.00039  -0.00092  -0.00232
   D118      -1.10677   0.00001  -0.00143   0.00113  -0.00031  -1.10707
   D119       0.83422   0.00001  -0.00011   0.00158   0.00147   0.83569
   D120       2.98123   0.00001   0.00036   0.00165   0.00201   2.98324
   D121       2.03779   0.00002  -0.00077   0.00192   0.00115   2.03893
   D122      -2.30442   0.00002   0.00055   0.00237   0.00292  -2.30149
   D123      -0.15740   0.00001   0.00102   0.00244   0.00346  -0.15394
   D124      -0.71227  -0.00005   0.00233  -0.00025   0.00208  -0.71019
   D125      -2.59954  -0.00005   0.00093  -0.00084   0.00009  -2.59946
   D126       1.51483  -0.00003   0.00057  -0.00089  -0.00032   1.51452
   D127       2.50178   0.00000   0.00106   0.00129   0.00235   2.50414
   D128       0.61451   0.00000  -0.00035   0.00070   0.00035   0.61487
   D129      -1.55429   0.00002  -0.00070   0.00065  -0.00005  -1.55434
         Item               Value     Threshold  Converged?
 Maximum Force            0.000359     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.036465     0.001800     NO 
 RMS     Displacement     0.007594     0.001200     NO 
 Predicted change in Energy=-3.319508D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.959218   -3.335781    0.338282
      3          6           0       -2.609320   -2.761768    0.010331
      4          6           0       -2.228246   -1.699336   -0.790975
      5          7           0       -1.411592   -3.230947    0.572468
      6          6           0       -0.368376   -2.474265    0.125562
      7          7           0       -0.831493   -1.523496   -0.713374
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.853346    4.118196    0.447792
     10          6           0       -1.713314    3.263855   -0.031877
     11          6           0       -1.686926    2.011314   -0.620582
     12          7           0       -0.362660    3.613471    0.122597
     13          6           0        0.428505    2.607525   -0.350467
     14          7           0       -0.351138    1.606489   -0.813294
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.741402   -0.362387    1.819042
     17          6           0        3.805739   -0.392883    0.639600
     18          6           0        2.443856   -0.163502    0.517181
     19          7           0        4.236026   -0.693866   -0.663064
     20          6           0        3.173910   -0.645205   -1.517683
     21          7           0        2.055146   -0.322059   -0.831390
     22          1           0       -5.466217   -3.338662    1.916146
     23          1           0       -4.560553   -1.817151    1.814567
     24          1           0       -3.814333   -3.256193    2.543386
     25          1           0       -4.670265   -3.006387   -0.427290
     26          1           0       -3.924083   -4.432069    0.277442
     27          1           0       -2.857904   -1.065167   -1.392761
     28          1           0       -1.334165   -4.020237    1.205341
     29          1           0        0.661352   -2.626636    0.404004
     30          1           0       -3.382093    2.916294    2.214140
     31          1           0       -3.976218    4.586891    2.259750
     32          1           0       -2.266919    4.252583    2.574199
     33          1           0       -3.752509    3.846924   -0.116420
     34          1           0       -2.651554    5.173691    0.220579
     35          1           0       -2.522670    1.385861   -0.886062
     36          1           0       -0.027731    4.486476    0.516669
     37          1           0        1.506019    2.625812   -0.350161
     38          1           0        3.602442    1.018815    3.092591
     39          1           0        3.260579   -0.702848    3.406352
     40          1           0        4.776510    0.019662    3.957478
     41          1           0        5.218018   -1.347709    1.926468
     42          1           0        5.552813    0.351836    1.616369
     43          1           0        1.736473    0.097974    1.286774
     44          1           0        5.191471   -0.911908   -0.927629
     45          1           0        3.242216   -0.837407   -2.577299
     46          8           0       -0.970235    0.006042   -3.262018
     47          1           0       -1.355959   -0.763132   -3.726915
     48          1           0       -1.171730    0.841034   -3.729558
     49         25           0        0.207675   -0.106556   -1.598125
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553788   0.000000
     3  C    2.548394   1.503086   0.000000
     4  C    3.593584   2.636179   1.384222   0.000000
     5  N    3.294481   2.560514   1.403809   2.207200   0.000000
     6  C    4.433983   3.698865   2.262248   2.213520   1.364035
     7  N    4.605523   3.764708   2.284236   1.409915   2.214790
     8  C    6.996060   7.515910   7.015122   6.355423   7.518942
     9  C    7.325279   7.536361   6.898175   5.980717   7.490268
    10  C    6.989449   6.981139   6.092022   5.047242   6.529833
    11  C    6.127053   5.888477   4.902160   3.753796   5.383352
    12  N    7.877273   7.827762   6.760455   5.704467   6.938926
    13  C    7.670161   7.419526   6.179632   5.079510   6.190760
    14  N    6.625911   6.226589   4.985921   3.801646   5.142537
    15  C    9.117422   9.120563   7.862747   7.601522   6.851035
    16  C    9.561932   9.313137   7.941132   7.561456   6.902312
    17  C    8.724028   8.309393   6.867356   6.337377   5.939668
    18  C    7.543106   7.148057   5.704600   5.089066   4.927144
    19  N    9.303798   8.668589   7.182509   6.543252   6.313391
    20  C    8.616224   7.846357   6.345109   5.551808   5.664063
    21  N    7.479433   6.828121   5.330846   4.499552   4.738219
    22  H    1.094991   2.181905   3.482355   4.527731   4.272828
    23  H    1.096169   2.201650   2.820440   3.498913   3.668459
    24  H    1.097307   2.211291   2.848312   4.007174   3.107784
    25  H    2.178174   1.095532   2.121049   2.793583   3.415977
    26  H    2.183349   1.098536   2.142395   3.388983   2.800419
    27  H    3.977848   3.060244   2.215607   1.077398   3.262598
    28  H    3.374990   2.848012   2.153558   3.189238   1.014643
    29  H    5.314909   4.675133   3.297049   3.261538   2.165795
    30  H    5.944397   6.552890   6.139571   5.627266   6.660821
    31  H    7.528901   8.152366   7.805837   7.202707   8.398978
    32  H    7.539154   8.089900   7.476080   6.837488   7.793699
    33  H    7.041995   7.200052   6.708037   5.791322   7.486703
    34  H    8.422523   8.610166   7.938355   6.959952   8.502898
    35  H    5.398208   5.084938   4.244273   3.100672   4.967567
    36  H    8.714748   8.756491   7.710902   6.694511   7.840715
    37  H    8.411952   8.116856   6.789107   5.731139   6.607974
    38  H    9.082658   9.150269   7.898045   7.514476   7.039320
    39  H    8.214661   8.274712   7.087159   6.981242   6.020911
    40  H    9.953946  10.033470   8.824216   8.635356   7.766425
    41  H    9.819742   9.523468   8.181587   7.934418   7.023648
    42  H   10.545165  10.281574   8.882246   8.399255   7.901202
    43  H    6.915456   6.717977   5.356617   4.823522   4.637053
    44  H   10.224654   9.550539   8.071807   7.462634   7.157420
    45  H    9.081993   8.161074   6.681277   5.818919   6.108026
    46  O    6.767024   5.750127   4.588643   3.255297   5.037478
    47  H    6.649360   5.470037   4.419555   3.202672   4.957610
    48  H    7.408047   6.462445   5.388285   4.025540   5.928405
    49  Mn   6.396653   5.616099   4.191985   3.020290   4.134649
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349909   0.000000
     8  C    7.235726   6.518066   0.000000
     9  C    7.052621   6.104497   1.553695   0.000000
    10  C    5.895733   4.915361   2.546671   1.503215   0.000000
    11  C    4.734525   3.638029   3.544139   2.634561   1.384243
    12  N    6.087740   5.225617   3.344452   2.562033   1.403695
    13  C    5.165870   4.334123   4.456408   3.699986   2.262666
    14  N    4.187398   3.168206   4.579918   3.762985   2.283199
    15  C    5.898593   6.405491   8.270311   8.466693   7.334238
    16  C    5.782537   6.230447   8.979735   8.923909   7.631441
    17  C    4.692507   4.961124   8.293658   8.045499   6.654515
    18  C    3.660825   3.753899   7.081188   6.811616   5.415746
    19  N    4.999227   5.135228   9.099680   8.639974   7.173326
    20  C    4.312018   4.178703   8.547481   7.929747   6.432210
    21  N    3.379528   3.128908   7.281617   6.741326   5.263012
    22  H    5.471869   5.629376   7.658028   8.036659   7.840427
    23  H    4.567153   4.514711   5.947994   6.325424   6.110053
    24  H    4.281577   4.744056   7.265843   7.726360   7.318284
    25  H    4.369789   4.125165   7.520548   7.404502   6.943763
    26  H    4.061910   4.359545   8.591873   8.618731   8.013140
    27  H    3.238613   2.185857   6.046841   5.500446   4.680013
    28  H    2.118655   3.188709   8.210186   8.313597   7.398139
    29  H    1.077537   2.166573   7.755000   7.605773   6.366075
    30  H    6.519415   5.898104   1.096179   2.200938   2.819612
    31  H    8.211651   7.487696   1.095113   2.182592   3.481769
    32  H    7.406131   6.799388   1.097146   2.209879   2.841776
    33  H    7.174145   6.142483   2.177373   1.095635   2.122601
    34  H    7.982052   7.002656   2.183737   1.098369   2.142779
    35  H    4.534859   3.369608   3.887414   3.058459   2.216202
    36  H    6.980038   6.186986   3.466968   2.850347   2.153345
    37  H    5.454398   4.776258   5.351778   4.676324   3.297348
    38  H    6.064014   6.372479   7.431406   7.634024   6.561993
    39  H    5.202962   5.864355   8.038394   8.329204   7.231581
    40  H    6.882812   7.459752   9.053972   9.345084   8.279949
    41  H    5.976637   6.602746   9.890641   9.859490   8.552485
    42  H    6.728286   7.050102   9.408232   9.285179   7.999573
    43  H    3.520684   3.636510   6.247462   6.158939   4.864429
    44  H    5.870440   6.057725  10.066361   9.587117   8.118831
    45  H    4.798035   4.532112   9.178211   8.418139   6.917861
    46  O    4.241446   2.975621   6.899976   5.849667   4.647507
    47  H    4.329536   3.151927   7.604985   6.595280   5.477010
    48  H    5.147673   3.847612   6.781703   5.569369   4.453787
    49  Mn   2.984792   1.967326   6.352572   5.603941   4.183659
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207465   0.000000
    13  C    2.214380   1.364427   0.000000
    14  N    1.409025   2.214498   1.350602   0.000000
    15  C    7.141883   6.441580   5.656933   6.124689   0.000000
    16  C    7.273900   6.688559   5.668176   6.061323   1.542654
    17  C    6.126794   5.804629   4.624759   4.836117   2.547809
    18  C    4.804965   4.722050   3.534550   3.565814   3.081015
    19  N    6.511618   6.349672   5.049170   5.133837   3.876279
    20  C    5.611560   5.773575   4.413603   4.241727   4.787311
    21  N    4.414994   4.716384   3.385219   3.083801   4.457772
    22  H    7.024263   8.808817   8.674238   7.620262  10.160788
    23  H    5.370739   7.069422   7.011122   6.028776   8.899257
    24  H    6.502552   8.060183   7.794821   6.848846   8.535381
    25  H    5.840805   7.917093   7.584152   6.331073   9.892139
    26  H    6.879571   8.799910   8.300311   7.100692   9.566637
    27  H    3.381151   5.514726   5.037412   3.709097   8.330856
    28  H    6.311739   7.771078   7.032408   6.058158   6.999587
    29  H    5.298562   6.329828   5.293380   4.519546   5.093371
    30  H    3.424650   3.738660   4.603607   4.479691   8.027750
    31  H    4.491188   4.309614   5.489327   5.609599   9.274734
    32  H    3.945416   3.169387   4.304091   4.706074   7.623499
    33  H    2.808964   3.406274   4.367123   4.132131   9.279444
    34  H    3.411552   2.771808   4.049453   4.368722   8.943713
    35  H    1.077098   3.262711   3.238636   2.183924   7.826358
    36  H    3.189467   1.014696   2.119088   3.188686   6.593202
    37  H    3.262764   2.165856   1.077669   2.168535   5.045735
    38  H    6.538358   5.592417   4.944948   5.588568   1.097067
    39  H    6.932582   6.522386   5.752643   6.015227   1.097129
    40  H    8.167088   7.350703   6.645342   7.181299   1.094346
    41  H    8.090041   7.681877   6.615720   6.873798   2.171362
    42  H    7.757038   6.918269   5.934232   6.506463   2.171026
    43  H    4.361025   4.256805   3.269432   3.323255   2.963885
    44  H    7.480097   7.240884   5.950241   6.088999   4.329319
    45  H    6.019999   6.332052   4.974264   4.690046   5.839064
    46  O    3.392926   4.983805   4.147447   2.990144   8.135280
    47  H    4.178085   5.912702   5.093726   3.887667   8.773845
    48  H    3.361653   4.814571   4.135154   3.124722   8.667871
    49  Mn   3.005075   4.138208   2.995271   1.965389   6.101068
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505814   0.000000
    18  C    2.648228   1.386481   0.000000
    19  N    2.554630   1.404519   2.210461   0.000000
    20  C    3.697398   2.262023   2.214878   1.364123   0.000000
    21  N    3.773909   2.287664   1.412402   2.218741   1.351685
    22  H   10.633115   9.812051   8.637592  10.381753   9.679756
    23  H    9.415027   8.567610   7.312969   9.207619   8.502897
    24  H    9.060872   8.359931   7.268781   9.036323   8.493825
    25  H   10.030764   8.933718   7.719116   9.204639   8.264092
    26  H    9.696880   8.729051   7.669993   9.024749   8.242834
    27  H    8.280038   6.999043   5.706973   7.141020   6.047706
    28  H    7.118217   6.316358   5.442556   6.751497   6.255272
    29  H    4.876060   3.864237   3.042558   4.201492   3.732545
    30  H    8.769095   8.068132   6.804887   8.907710   8.342178
    31  H   10.034266   9.379867   8.174359  10.191673   9.631623
    32  H    8.425246   7.886711   6.776764   8.788375   8.386563
    33  H    9.675269   8.699118   7.408098   9.205123   8.373651
    34  H    9.373315   8.535746   7.384904   9.091084   8.415291
    35  H    7.946113   6.748359   5.388507   7.074954   6.080723
    36  H    6.924758   6.206348   5.266027   6.812294   6.381476
    37  H    4.909427   3.921844   3.067913   4.309421   3.852858
    38  H    2.197016   2.837496   3.061524   4.176081   4.920084
    39  H    2.197340   2.836934   3.050449   4.184702   4.925135
    40  H    2.172580   3.481508   4.160585   4.706448   5.743497
    41  H    1.099802   2.135943   3.329326   2.845610   4.066211
    42  H    1.099808   2.135638   3.337574   2.832532   4.059009
    43  H    3.086234   2.222979   1.077513   3.267514   3.237826
    44  H    2.837029   2.155422   3.193270   1.015091   2.118926
    45  H    4.669155   3.295998   3.266088   2.161610   1.079071
    46  O    7.653477   6.179944   5.095794   5.860853   4.543211
    47  H    8.252033   6.771017   5.728045   6.376698   5.041262
    48  H    8.197579   6.737009   5.667128   6.403368   5.097634
    49  Mn   5.683059   4.246819   3.078680   4.176947   3.015819
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556854   0.000000
    23  H    7.280376   1.773567   0.000000
    24  H    7.378960   1.768884   1.777319   0.000000
    25  H    7.252591   2.497126   2.540127   3.101603   0.000000
    26  H    7.339814   2.501813   3.099297   2.555236   1.756703
    27  H    5.000541   4.787582   3.708294   4.605280   2.825796
    28  H    5.414076   4.247781   3.954027   2.919822   3.850058
    29  H    2.963096   6.351429   5.469300   5.000505   5.409381
    30  H    7.023230   6.599761   4.894276   6.196357   6.611709
    31  H    8.368411   8.071713   6.446037   7.849881   8.084538
    32  H    7.155811   8.264112   6.532953   7.666627   8.214479
    33  H    7.184738   7.661643   6.038493   7.585029   6.921473
    34  H    7.311835   9.124550   7.420037   8.821022   8.450361
    35  H    4.886347   6.232010   4.658933   5.914235   4.910649
    36  H    5.410883   9.631638   7.871895   8.854088   8.864941
    37  H    3.036950   9.451093   7.824913   8.442555   8.359073
    38  H    4.426025  10.129768   8.735590   8.578221   9.850355
    39  H    4.422277   9.237164   8.058881   7.570909   9.105021
    40  H    5.518682  10.970817   9.754317   9.302337  10.845494
    41  H    4.319896  10.868159   9.790473   9.252366  10.299007
    42  H    4.321960  11.624485  10.345239  10.080707  10.952878
    43  H    2.182797   8.005330   6.602940   6.606130   7.322662
    44  H    3.192760  11.294357  10.170598   9.932176  10.094108
    45  H    2.173227  10.113561   9.007308   9.048028   8.481413
    46  O    3.894680   7.629829   6.479671   7.241118   5.549832
    47  H    4.496026   7.441217   6.487558   7.181618   5.186940
    48  H    4.490533   8.233252   7.020498   7.944837   6.160143
    49  Mn   2.011834   7.415501   6.108077   6.576388   5.794323
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.906705   0.000000
    28  H    2.781776   4.219520   0.000000
    29  H    4.929688   4.248730   2.562489   0.000000
    30  H    7.618595   5.397827   7.302544   7.095781   0.000000
    31  H    9.234387   6.821820   9.065036   8.774156   1.773685
    32  H    9.134794   6.660668   8.437023   7.785125   1.777336
    33  H    8.290132   5.153446   8.335926   7.852387   2.536689
    34  H    9.689849   6.447386   9.339892   8.476678   3.099001
    35  H    6.096393   2.525205   5.917128   5.282272   3.562596
    36  H    9.735463   6.517403   8.633957   7.147299   4.074141
    37  H    8.927125   5.809833   7.392983   5.373121   5.527536
    38  H    9.710087   8.136180   7.302318   5.400724   7.290804
    39  H    8.678510   7.784510   6.079572   4.412599   7.657980
    40  H   10.443223   9.385424   7.825305   6.046866   8.831336
    41  H    9.788288   8.735997   7.112913   4.971595   9.603457
    42  H   10.700002   9.044497   8.167890   5.853846   9.314844
    43  H    7.319968   5.444365   5.137617   3.059193   5.916304
    44  H    9.845661   8.064259   7.536258   5.023496   9.901102
    45  H    8.510404   6.218237   6.736618   4.330169   8.996089
    46  O    6.399205   2.864421   6.025003   4.799249   6.653941
    47  H    6.007598   2.792014   5.910698   4.960512   7.275956
    48  H    7.171966   3.455055   6.929037   5.698355   6.672327
    49  Mn   6.268910   3.218522   5.055056   3.250407   6.046273
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769843   0.000000
    33  H    2.498756   3.100156   0.000000
    34  H    2.501457   2.556542   1.756695   0.000000
    35  H    4.717577   4.500768   2.856866   3.948281   0.000000
    36  H    4.317287   3.049934   3.831945   2.728439   4.219739
    37  H    6.380626   5.043146   5.403505   4.909465   4.249118
    38  H    8.417890   6.721263   8.508305   8.038899   7.313098
    39  H    9.036995   7.470075   9.071591   8.923911   7.498900
    40  H   10.017590   8.333125  10.197487   9.782871   8.865913
    41  H   10.948267   9.370545  10.565414  10.361896   8.677615
    42  H   10.447587   8.790988  10.089956   9.618220   8.517324
    43  H    7.330205   5.911463   6.793564   6.793707   4.951785
    44  H   11.155389   9.724317  10.163627   9.993294   8.049189
    45  H   10.243332   9.099258   8.770693   8.871186   6.406022
    46  O    7.778820   7.333207   5.691064   6.454449   3.155808
    47  H    8.445631   8.105016   6.327065   7.246182   3.748311
    48  H    7.600553   7.250893   5.361955   6.046931   3.194893
    49  Mn   7.376762   6.521809   5.788654   6.274064   3.192041
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562392   0.000000
    38  H    5.642535   4.339351   0.000000
    39  H    6.789134   5.316940   1.783099   0.000000
    40  H    7.407586   6.003655   1.767703   1.767429   0.000000
    41  H    7.971395   5.894985   3.093601   2.537217   2.487898
    42  H    7.031860   5.041304   2.535358   3.093660   2.488729
    43  H    4.792122   3.020369   2.755134   2.730719   4.047297
    44  H    7.646477   5.141156   4.734435   4.749257   4.990419
    45  H    6.972010   4.468603   5.976870   5.985192   6.766973
    46  O    5.936420   4.633998   7.894057   7.929028   9.227480
    47  H    6.879723   5.574794   8.617815   8.497032   9.862547
    48  H    5.712130   4.666486   8.328627   8.541085   9.754318
    49  Mn   5.061987   3.272453   5.898620   5.892418   7.194089
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759745   0.000000
    43  H    3.823659   3.838949   0.000000
    44  H    2.887299   2.863485   4.226163   0.000000
    45  H    4.944504   4.933560   4.251265   2.554712   0.000000
    46  O    8.188255   8.152815   5.293981   6.652716   4.350286
    47  H    8.690204   8.804827   5.953295   7.122287   4.740289
    48  H    8.809660   8.604518   5.845799   7.170350   4.860841
    49  Mn   6.250341   6.254087   3.271346   5.092777   3.271294
                   46         47         48         49
    46  O    0.000000
    47  H    0.978029   0.000000
    48  H    0.977959   1.614712   0.000000
    49  Mn   2.041737   2.721725   2.709924   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.355328   -2.780915   -2.113825
      2          6           0        3.899576   -3.268774   -0.710778
      3          6           0        2.553308   -2.731897   -0.312538
      4          6           0        2.184440   -1.706146    0.540598
      5          7           0        1.343543   -3.202580   -0.846957
      6          6           0        0.305035   -2.481804   -0.334538
      7          7           0        0.782960   -1.553411    0.520992
      8          6           0        2.886613    4.058850   -2.040716
      9          6           0        2.663167    4.162671   -0.506682
     10          6           0        1.556681    3.270775   -0.016919
     11          6           0        1.573786    1.997620    0.526138
     12          7           0        0.195410    3.600755   -0.108635
     13          6           0       -0.560162    2.564048    0.356133
     14          7           0        0.253274    1.561575    0.752989
     15          6           0       -4.261093    0.034047   -3.093953
     16          6           0       -4.899972   -0.405012   -1.760221
     17          6           0       -3.920371   -0.460606   -0.617956
     18          6           0       -2.558975   -0.210702   -0.537482
     19          7           0       -4.296320   -0.816077    0.687791
     20          6           0       -3.203901   -0.778577    1.503909
     21          7           0       -2.117335   -0.410413    0.789149
     22          1           0        5.346200   -3.187182   -2.342137
     23          1           0        4.419113   -1.687258   -2.151663
     24          1           0        3.670797   -3.112700   -2.904658
     25          1           0        4.633089   -2.954043    0.039618
     26          1           0        3.885485   -4.367000   -0.688835
     27          1           0        2.825285   -1.082505    1.141577
     28          1           0        1.255946   -3.969917   -1.505002
     29          1           0       -0.731652   -2.643030   -0.580244
     30          1           0        3.145791    3.034955   -2.334101
     31          1           0        3.709156    4.716782   -2.340415
     32          1           0        1.995234    4.362531   -2.603700
     33          1           0        3.587351    3.887927    0.013719
     34          1           0        2.452027    5.205421   -0.233725
     35          1           0        2.429460    1.378547    0.737588
     36          1           0       -0.168925    4.481031   -0.457896
     37          1           0       -1.637085    2.562466    0.396192
     38          1           0       -3.833319    1.041816   -3.023478
     39          1           0       -3.474088   -0.660869   -3.412401
     40          1           0       -5.021737    0.052904   -3.880502
     41          1           0       -5.363374   -1.394458   -1.885994
     42          1           0       -5.715301    0.286388   -1.501799
     43          1           0       -1.885509    0.091250   -1.322531
     44          1           0       -5.237310   -1.061060    0.979220
     45          1           0       -3.229146   -1.009950    2.557580
     46          8           0        0.990983   -0.114126    3.117048
     47          1           0        1.406949   -0.892264    3.538966
     48          1           0        1.195563    0.707102    3.607083
     49         25           0       -0.246374   -0.188571    1.494674
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2065443      0.1615082      0.1235741
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.2634153557 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52101.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000329   -0.000045    0.000062 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9862 S= 0.6118
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850092     A.U. after   21 cycles
            NFock= 21  Conv=0.68D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9859 S= 0.6117
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9859,   after     0.7561
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52101.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000022219   -0.000004685    0.000027038
      3        6          -0.000021678   -0.000017615   -0.000027178
      4        6          -0.000007113    0.000017713    0.000084372
      5        7           0.000036383    0.000014189    0.000058961
      6        6           0.000018390   -0.000156937   -0.000152719
      7        7          -0.000117900    0.000176515    0.000008553
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002140    0.000023804    0.000010630
     10        6           0.000038012    0.000031860   -0.000087964
     11        6          -0.000042510   -0.000060691    0.000100216
     12        7          -0.000012658    0.000029454    0.000050652
     13        6          -0.000011449   -0.000030908    0.000012926
     14        7          -0.000055466    0.000119066   -0.000048372
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000035980    0.000006952    0.000004587
     17        6           0.000140245   -0.000032746   -0.000085558
     18        6          -0.000000730   -0.000087826   -0.000035496
     19        7          -0.000056354    0.000017112    0.000017731
     20        6           0.000016345   -0.000021365   -0.000113011
     21        7          -0.000140299    0.000166625    0.000200893
     22        1           0.000004938    0.000006849   -0.000001730
     23        1          -0.000002456    0.000009986   -0.000000206
     24        1           0.000001014    0.000004775   -0.000006211
     25        1          -0.000001775    0.000003078    0.000002700
     26        1           0.000006256   -0.000003749   -0.000000129
     27        1           0.000044133    0.000011615   -0.000035425
     28        1          -0.000028810    0.000006904    0.000018259
     29        1          -0.000003025    0.000021628    0.000018832
     30        1          -0.000004314   -0.000019663    0.000009388
     31        1           0.000009921   -0.000014027   -0.000001607
     32        1           0.000005031   -0.000002883   -0.000005020
     33        1           0.000012027   -0.000008367    0.000004292
     34        1           0.000000010    0.000006549    0.000000386
     35        1           0.000048211   -0.000026405   -0.000038541
     36        1          -0.000006175   -0.000002390    0.000007797
     37        1          -0.000007890    0.000006129    0.000007522
     38        1           0.000002936    0.000005099   -0.000006032
     39        1           0.000004237   -0.000003010   -0.000002258
     40        1          -0.000002449   -0.000000804   -0.000006326
     41        1          -0.000002935    0.000001244    0.000013016
     42        1           0.000006436   -0.000011312    0.000005246
     43        1           0.000005364    0.000022447   -0.000010335
     44        1           0.000004941    0.000008184    0.000001443
     45        1           0.000011501    0.000010320   -0.000000063
     46        8          -0.000350316   -0.000165544   -0.000361195
     47        1           0.000071059   -0.000032133    0.000003068
     48        1           0.000066923    0.000156328    0.000049496
     49       25           0.000383489   -0.000199832    0.000296911
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000383489 RMS     0.000078649

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000371734 RMS     0.000037650
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17
 DE= -3.99D-06 DEPred=-3.32D-06 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 3.95D-02 DXNew= 2.4000D+00 1.1852D-01
 Trust test= 1.20D+00 RLast= 3.95D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00078   0.00230   0.00230   0.00230   0.00262
     Eigenvalues ---    0.00461   0.00731   0.00903   0.01131   0.01282
     Eigenvalues ---    0.01439   0.01562   0.01647   0.01809   0.01864
     Eigenvalues ---    0.01898   0.01912   0.01913   0.01944   0.01993
     Eigenvalues ---    0.02089   0.02131   0.02249   0.02270   0.02299
     Eigenvalues ---    0.02376   0.02843   0.02854   0.03169   0.03798
     Eigenvalues ---    0.03998   0.04011   0.04111   0.04208   0.04650
     Eigenvalues ---    0.04865   0.05301   0.05324   0.05340   0.05348
     Eigenvalues ---    0.05360   0.05387   0.05560   0.05562   0.05570
     Eigenvalues ---    0.08185   0.09446   0.09464   0.09519   0.10262
     Eigenvalues ---    0.12449   0.12826   0.12900   0.12983   0.13406
     Eigenvalues ---    0.14532   0.15783   0.15959   0.15991   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16008   0.16011   0.16027   0.16042
     Eigenvalues ---    0.16126   0.16694   0.18015   0.20263   0.22130
     Eigenvalues ---    0.22487   0.22748   0.22800   0.23136   0.23463
     Eigenvalues ---    0.23564   0.23613   0.24629   0.24918   0.25528
     Eigenvalues ---    0.26309   0.27322   0.27335   0.28193   0.31734
     Eigenvalues ---    0.31911   0.32004   0.33738   0.33748   0.33873
     Eigenvalues ---    0.33879   0.33965   0.33975   0.33979   0.33993
     Eigenvalues ---    0.34075   0.34137   0.34194   0.34199   0.34259
     Eigenvalues ---    0.34276   0.34334   0.36159   0.36225   0.36340
     Eigenvalues ---    0.36346   0.36375   0.36446   0.38757   0.39285
     Eigenvalues ---    0.39969   0.42793   0.42909   0.43158   0.45113
     Eigenvalues ---    0.45145   0.45153   0.45158   0.45266   0.45851
     Eigenvalues ---    0.50283   0.50543   0.51153   0.51564   0.53297
     Eigenvalues ---    0.53464   0.53682   0.559861000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.10318811D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.64961   -0.17017   -1.07499    0.47493    0.12063
 Iteration  1 RMS(Cart)=  0.00694741 RMS(Int)=  0.00001646
 Iteration  2 RMS(Cart)=  0.00002706 RMS(Int)=  0.00000148
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000148
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00001   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00003   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00004   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00004   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00001   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00002   0.00000   0.00000   0.00000   5.93903
    R1        2.93623  -0.00001   0.00003  -0.00002   0.00001   2.93624
    R2        2.06923  -0.00001  -0.00001  -0.00001  -0.00001   2.06922
    R3        2.07146   0.00001   0.00000   0.00002   0.00001   2.07147
    R4        2.07361  -0.00001   0.00000  -0.00001  -0.00001   2.07360
    R5        2.84042  -0.00001  -0.00004   0.00001  -0.00003   2.84039
    R6        2.07026   0.00000  -0.00001   0.00002   0.00001   2.07026
    R7        2.07593   0.00000   0.00001  -0.00001   0.00000   2.07594
    R8        2.61580   0.00004   0.00010  -0.00007   0.00003   2.61583
    R9        2.65281   0.00001   0.00000   0.00007   0.00006   2.65288
   R10        2.66435  -0.00003  -0.00036   0.00013  -0.00023   2.66413
   R11        2.03599   0.00000   0.00002   0.00000   0.00002   2.03601
   R12        2.57765   0.00000   0.00010  -0.00008   0.00002   2.57767
   R13        1.91740   0.00000   0.00000   0.00000   0.00000   1.91740
   R14        2.55096   0.00004   0.00010   0.00002   0.00012   2.55108
   R15        2.03625   0.00000  -0.00002   0.00002   0.00000   2.03625
   R16        3.71771  -0.00001   0.00017  -0.00016   0.00001   3.71772
   R17        2.93606  -0.00001  -0.00001  -0.00001  -0.00002   2.93604
   R18        2.07148   0.00002   0.00002   0.00002   0.00004   2.07152
   R19        2.06946  -0.00002  -0.00001  -0.00002  -0.00003   2.06943
   R20        2.07331   0.00000   0.00001   0.00001   0.00002   2.07333
   R21        2.84066   0.00000  -0.00009   0.00000  -0.00009   2.84057
   R22        2.07045  -0.00001  -0.00002  -0.00002  -0.00004   2.07041
   R23        2.07562   0.00001   0.00003   0.00000   0.00003   2.07564
   R24        2.61584   0.00004   0.00008  -0.00005   0.00002   2.61586
   R25        2.65260  -0.00003  -0.00002   0.00000  -0.00002   2.65258
   R26        2.66267  -0.00003  -0.00019   0.00010  -0.00009   2.66258
   R27        2.03542  -0.00001   0.00002  -0.00002   0.00000   2.03542
   R28        2.57839   0.00001   0.00001  -0.00006  -0.00005   2.57834
   R29        1.91750   0.00000   0.00000  -0.00001  -0.00001   1.91749
   R30        2.55227   0.00000   0.00007  -0.00007   0.00000   2.55227
   R31        2.03650  -0.00001  -0.00004  -0.00001  -0.00004   2.03646
   R32        3.71405   0.00009   0.00071  -0.00022   0.00049   3.71454
   R33        2.91519   0.00002   0.00004   0.00006   0.00010   2.91529
   R34        2.07316   0.00000  -0.00002  -0.00001  -0.00003   2.07313
   R35        2.07327   0.00000   0.00001   0.00001   0.00003   2.07330
   R36        2.06801  -0.00001  -0.00001  -0.00001  -0.00001   2.06800
   R37        2.84558  -0.00002  -0.00001  -0.00002  -0.00003   2.84554
   R38        2.07832   0.00000   0.00001   0.00001   0.00002   2.07834
   R39        2.07834   0.00000  -0.00002  -0.00001  -0.00003   2.07830
   R40        2.62007   0.00002  -0.00007   0.00001  -0.00006   2.62001
   R41        2.65416  -0.00003   0.00016  -0.00010   0.00005   2.65421
   R42        2.66905  -0.00009  -0.00017  -0.00004  -0.00021   2.66885
   R43        2.03620  -0.00001   0.00000  -0.00001   0.00000   2.03620
   R44        2.57782   0.00001   0.00003   0.00001   0.00004   2.57786
   R45        1.91824   0.00000   0.00000   0.00000   0.00000   1.91824
   R46        2.55431   0.00008   0.00009   0.00004   0.00014   2.55445
   R47        2.03915   0.00000   0.00000   0.00001   0.00000   2.03915
   R48        3.80181  -0.00008   0.00001  -0.00029  -0.00028   3.80153
   R49        1.84821   0.00000  -0.00003  -0.00003  -0.00007   1.84814
   R50        1.84807   0.00010   0.00045  -0.00018   0.00027   1.84835
   R51        3.85832   0.00037   0.00186   0.00120   0.00306   3.86139
    A1        1.91475   0.00000   0.00007  -0.00004   0.00003   1.91477
    A2        1.94067   0.00000  -0.00006   0.00000  -0.00006   1.94061
    A3        1.95290   0.00000  -0.00006  -0.00001  -0.00007   1.95283
    A4        1.88632   0.00000   0.00001  -0.00001   0.00000   1.88633
    A5        1.87764   0.00000   0.00005   0.00007   0.00011   1.87776
    A6        1.88924   0.00000   0.00001  -0.00001   0.00000   1.88925
    A7        1.97122   0.00002   0.00009   0.00009   0.00018   1.97140
    A8        1.90913  -0.00001  -0.00007  -0.00002  -0.00009   1.90904
    A9        1.91313   0.00000  -0.00002  -0.00001  -0.00003   1.91310
   A10        1.89189   0.00000  -0.00008   0.00010   0.00002   1.89190
   A11        1.91803  -0.00001   0.00006  -0.00016  -0.00009   1.91794
   A12        1.85679   0.00001   0.00001   0.00000   0.00001   1.85680
   A13        2.30051   0.00004  -0.00006   0.00004  -0.00002   2.30049
   A14        2.15465  -0.00004   0.00007  -0.00004   0.00004   2.15469
   A15        1.82704   0.00000   0.00000  -0.00002  -0.00001   1.82702
   A16        1.91409   0.00001   0.00011  -0.00012  -0.00001   1.91408
   A17        2.23220   0.00005   0.00021   0.00009   0.00030   2.23250
   A18        2.13685  -0.00006  -0.00032   0.00003  -0.00029   2.13655
   A19        1.91338  -0.00001  -0.00014   0.00017   0.00003   1.91341
   A20        2.18323  -0.00002  -0.00006  -0.00010  -0.00016   2.18308
   A21        2.18649   0.00003   0.00020  -0.00007   0.00012   2.18662
   A22        1.90917   0.00002   0.00007  -0.00020  -0.00013   1.90904
   A23        2.17458   0.00000   0.00004   0.00007   0.00012   2.17470
   A24        2.19943  -0.00001  -0.00012   0.00013   0.00001   2.19944
   A25        1.86109  -0.00001  -0.00005   0.00017   0.00012   1.86121
   A26        2.19982   0.00004   0.00054  -0.00043   0.00011   2.19993
   A27        2.22126  -0.00002  -0.00053   0.00033  -0.00020   2.22106
   A28        1.93979   0.00001   0.00005  -0.00002   0.00004   1.93982
   A29        1.91567   0.00001   0.00005   0.00002   0.00007   1.91574
   A30        1.95121  -0.00001  -0.00002   0.00001  -0.00001   1.95119
   A31        1.88634  -0.00001  -0.00003   0.00001  -0.00002   1.88632
   A32        1.88946   0.00000  -0.00002  -0.00001  -0.00002   1.88944
   A33        1.87917   0.00000  -0.00004  -0.00001  -0.00005   1.87912
   A34        1.96915  -0.00003  -0.00008  -0.00026  -0.00034   1.96881
   A35        1.90805   0.00002   0.00016   0.00003   0.00019   1.90824
   A36        1.91394   0.00000   0.00000   0.00000   0.00000   1.91395
   A37        1.89374   0.00000  -0.00020   0.00011  -0.00008   1.89366
   A38        1.91858   0.00001   0.00009   0.00008   0.00017   1.91875
   A39        1.85686   0.00000   0.00003   0.00005   0.00008   1.85694
   A40        2.29753   0.00003  -0.00009   0.00021   0.00011   2.29764
   A41        2.15684  -0.00005   0.00003  -0.00022  -0.00019   2.15665
   A42        1.82744   0.00002   0.00006  -0.00003   0.00003   1.82747
   A43        1.91369  -0.00002   0.00001  -0.00006  -0.00005   1.91364
   A44        2.23378   0.00007   0.00028   0.00005   0.00033   2.23410
   A45        2.13536  -0.00005  -0.00029   0.00004  -0.00025   2.13511
   A46        1.91363  -0.00002  -0.00012   0.00011  -0.00001   1.91361
   A47        2.18295   0.00000   0.00006  -0.00006   0.00000   2.18295
   A48        2.18654   0.00002   0.00007  -0.00005   0.00001   2.18656
   A49        1.90767   0.00001   0.00008  -0.00010  -0.00002   1.90765
   A50        2.17385  -0.00002   0.00001   0.00002   0.00003   2.17388
   A51        2.20167   0.00000  -0.00009   0.00008  -0.00001   2.20165
   A52        1.86235   0.00001  -0.00003   0.00008   0.00005   1.86240
   A53        2.18289  -0.00003   0.00023   0.00006   0.00028   2.18317
   A54        2.23792   0.00002  -0.00023  -0.00014  -0.00037   2.23755
   A55        1.94700  -0.00001  -0.00007  -0.00006  -0.00013   1.94687
   A56        1.94739   0.00000   0.00001   0.00003   0.00004   1.94742
   A57        1.91606   0.00000   0.00003  -0.00001   0.00003   1.91609
   A58        1.89735   0.00001   0.00000   0.00005   0.00005   1.89740
   A59        1.87692   0.00000   0.00009   0.00008   0.00017   1.87709
   A60        1.87642   0.00000  -0.00006  -0.00009  -0.00015   1.87627
   A61        1.97896  -0.00006  -0.00023  -0.00010  -0.00033   1.97863
   A62        1.90888   0.00001   0.00003  -0.00005  -0.00002   1.90886
   A63        1.90842   0.00001   0.00008   0.00004   0.00013   1.90855
   A64        1.90460   0.00002   0.00004   0.00005   0.00010   1.90470
   A65        1.90418   0.00002   0.00005   0.00009   0.00014   1.90432
   A66        1.85468  -0.00001   0.00004  -0.00003   0.00000   1.85468
   A67        2.31332  -0.00015  -0.00011  -0.00040  -0.00051   2.31281
   A68        2.14175   0.00014   0.00012   0.00043   0.00055   2.14230
   A69        1.82811   0.00001   0.00000  -0.00003  -0.00004   1.82808
   A70        1.91353   0.00002   0.00011  -0.00002   0.00009   1.91362
   A71        2.24201  -0.00001   0.00003  -0.00006  -0.00003   2.24197
   A72        2.12765  -0.00001  -0.00014   0.00008  -0.00006   2.12759
   A73        1.91228   0.00000  -0.00012   0.00012   0.00001   1.91229
   A74        2.18477   0.00000  -0.00005  -0.00001  -0.00006   2.18471
   A75        2.18613   0.00000   0.00016  -0.00012   0.00005   2.18618
   A76        1.91227  -0.00002   0.00006  -0.00015  -0.00008   1.91219
   A77        2.16465   0.00000  -0.00006   0.00004  -0.00002   2.16464
   A78        2.20626   0.00002   0.00000   0.00010   0.00010   2.20636
   A79        1.85859   0.00000  -0.00006   0.00008   0.00002   1.85861
   A80        2.22005   0.00013   0.00095  -0.00013   0.00083   2.22088
   A81        2.20454  -0.00013  -0.00090   0.00005  -0.00085   2.20369
   A82        1.94225   0.00012   0.00022   0.00028   0.00050   1.94275
   A83        2.17917   0.00003   0.00259  -0.00086   0.00173   2.18090
   A84        2.15983  -0.00015  -0.00307   0.00060  -0.00246   2.15736
   A85        1.87338  -0.00004   0.00090   0.00015   0.00105   1.87443
   A86        1.80957   0.00007   0.00027  -0.00002   0.00026   1.80983
   A87        1.67245  -0.00002   0.00036   0.00002   0.00038   1.67284
   A88        1.77448   0.00000   0.00011  -0.00019  -0.00007   1.77440
   A89        1.68437   0.00002   0.00068   0.00002   0.00070   1.68506
   A90        2.57975  -0.00005  -0.00158   0.00008  -0.00150   2.57825
    D1        3.12381   0.00000   0.00011   0.00031   0.00042   3.12423
    D2        1.01521   0.00000   0.00020   0.00014   0.00035   1.01555
    D3       -1.01440   0.00000   0.00024   0.00016   0.00040  -1.01400
    D4        1.03815   0.00000   0.00009   0.00035   0.00044   1.03859
    D5       -1.07045   0.00000   0.00019   0.00018   0.00037  -1.07008
    D6       -3.10006   0.00000   0.00023   0.00020   0.00043  -3.09963
    D7       -1.07681   0.00000   0.00017   0.00036   0.00053  -1.07628
    D8        3.09778   0.00000   0.00026   0.00019   0.00046   3.09823
    D9        1.06817   0.00000   0.00030   0.00021   0.00051   1.06868
   D10       -1.77942   0.00000   0.00065   0.00221   0.00286  -1.77655
   D11        1.30667   0.00000   0.00101   0.00206   0.00308   1.30974
   D12        0.33897   0.00000   0.00056   0.00232   0.00288   0.34185
   D13       -2.85813   0.00000   0.00092   0.00217   0.00309  -2.85504
   D14        2.36152   0.00000   0.00056   0.00229   0.00285   2.36437
   D15       -0.83558   0.00000   0.00092   0.00214   0.00306  -0.83253
   D16        3.08972   0.00000   0.00060  -0.00011   0.00049   3.09021
   D17       -0.04133  -0.00001  -0.00033  -0.00006  -0.00039  -0.04172
   D18       -0.00400   0.00000   0.00029   0.00002   0.00031  -0.00369
   D19       -3.13505   0.00000  -0.00064   0.00007  -0.00057  -3.13563
   D20       -3.09515  -0.00002  -0.00052  -0.00083  -0.00135  -3.09650
   D21        0.05894  -0.00001  -0.00029  -0.00027  -0.00056   0.05838
   D22        0.00368  -0.00002  -0.00024  -0.00095  -0.00119   0.00249
   D23       -3.12542  -0.00001  -0.00001  -0.00038  -0.00040  -3.12581
   D24        0.00292   0.00002  -0.00024   0.00091   0.00067   0.00360
   D25       -3.09299   0.00001   0.00062  -0.00059   0.00003  -3.09296
   D26        3.13466   0.00002   0.00064   0.00086   0.00150   3.13616
   D27        0.03875   0.00001   0.00149  -0.00063   0.00086   0.03961
   D28       -0.00200   0.00004   0.00010   0.00157   0.00167  -0.00032
   D29       -3.13886   0.00000  -0.00015   0.00019   0.00004  -3.13882
   D30        3.12707   0.00003  -0.00013   0.00100   0.00087   3.12794
   D31       -0.00979  -0.00002  -0.00038  -0.00038  -0.00076  -0.01056
   D32       -0.00054  -0.00004   0.00008  -0.00150  -0.00142  -0.00196
   D33        3.09464  -0.00002  -0.00075  -0.00001  -0.00076   3.09388
   D34        3.13624   0.00001   0.00034  -0.00010   0.00024   3.13648
   D35       -0.05177   0.00002  -0.00049   0.00139   0.00090  -0.05086
   D36        1.13431  -0.00003  -0.00486  -0.00100  -0.00586   1.12845
   D37        3.00360  -0.00002  -0.00432  -0.00116  -0.00547   2.99812
   D38       -0.58825  -0.00004  -0.00583  -0.00105  -0.00689  -0.59514
   D39       -1.95228  -0.00005  -0.00385  -0.00279  -0.00664  -1.95892
   D40       -0.08299  -0.00004  -0.00331  -0.00295  -0.00625  -0.08924
   D41        2.60835  -0.00006  -0.00483  -0.00284  -0.00767   2.60068
   D42       -1.04311   0.00000   0.00039  -0.00001   0.00038  -1.04273
   D43        1.06571   0.00000   0.00021  -0.00002   0.00019   1.06590
   D44        3.09524   0.00001   0.00033   0.00006   0.00040   3.09564
   D45       -3.12883   0.00000   0.00037  -0.00002   0.00035  -3.12849
   D46       -1.02001   0.00000   0.00018  -0.00003   0.00015  -1.01985
   D47        1.00952   0.00000   0.00031   0.00005   0.00036   1.00988
   D48        1.07033   0.00000   0.00040  -0.00003   0.00037   1.07071
   D49       -3.10403  -0.00001   0.00021  -0.00003   0.00018  -3.10385
   D50       -1.07450   0.00000   0.00034   0.00005   0.00039  -1.07411
   D51        1.66731   0.00000   0.00308   0.00211   0.00519   1.67250
   D52       -1.40878   0.00002   0.00314   0.00318   0.00631  -1.40247
   D53       -0.44966   0.00000   0.00305   0.00217   0.00522  -0.44444
   D54        2.75744   0.00002   0.00312   0.00323   0.00635   2.76378
   D55       -2.47364  -0.00001   0.00309   0.00200   0.00508  -2.46855
   D56        0.73346   0.00001   0.00315   0.00306   0.00621   0.73967
   D57       -3.08028  -0.00001   0.00013   0.00032   0.00045  -3.07984
   D58        0.03260   0.00002  -0.00019   0.00160   0.00140   0.03400
   D59        0.00490  -0.00003   0.00008  -0.00061  -0.00053   0.00437
   D60        3.11778   0.00000  -0.00025   0.00067   0.00043   3.11821
   D61        3.08725   0.00001  -0.00015  -0.00034  -0.00049   3.08676
   D62       -0.06551   0.00000  -0.00013  -0.00066  -0.00080  -0.06631
   D63       -0.00375   0.00002  -0.00010   0.00047   0.00038  -0.00337
   D64        3.12668   0.00001  -0.00008   0.00015   0.00007   3.12675
   D65       -0.00434   0.00003  -0.00003   0.00053   0.00050  -0.00384
   D66        3.12962   0.00002  -0.00250  -0.00064  -0.00314   3.12649
   D67       -3.11914   0.00000   0.00026  -0.00067  -0.00041  -3.11955
   D68        0.01481  -0.00001  -0.00221  -0.00184  -0.00404   0.01077
   D69        0.00118   0.00000   0.00008  -0.00016  -0.00008   0.00110
   D70        3.13994  -0.00001  -0.00033  -0.00042  -0.00075   3.13919
   D71       -3.12922   0.00000   0.00007   0.00016   0.00023  -3.12899
   D72        0.00954   0.00000  -0.00035  -0.00010  -0.00045   0.00910
   D73        0.00189  -0.00002  -0.00003  -0.00022  -0.00025   0.00164
   D74       -3.13175   0.00000   0.00253   0.00100   0.00353  -3.12822
   D75       -3.13682  -0.00001   0.00039   0.00005   0.00044  -3.13638
   D76        0.01273   0.00000   0.00295   0.00126   0.00422   0.01695
   D77       -0.83121   0.00003  -0.00041  -0.00367  -0.00408  -0.83529
   D78       -2.72507  -0.00004  -0.00105  -0.00363  -0.00468  -2.72975
   D79        0.88268   0.00001   0.00034  -0.00361  -0.00328   0.87941
   D80        2.30107   0.00001  -0.00342  -0.00509  -0.00851   2.29256
   D81        0.40721  -0.00005  -0.00405  -0.00505  -0.00910   0.39810
   D82       -2.26822  -0.00001  -0.00267  -0.00504  -0.00770  -2.27592
   D83       -1.06406   0.00000   0.00002   0.00018   0.00020  -1.06386
   D84        3.08922   0.00000   0.00010   0.00021   0.00031   3.08954
   D85        1.06496   0.00000  -0.00001   0.00026   0.00025   1.06521
   D86        1.06193   0.00000  -0.00002   0.00022   0.00020   1.06212
   D87       -1.06798   0.00000   0.00006   0.00025   0.00031  -1.06766
   D88       -3.09224   0.00000  -0.00005   0.00030   0.00025  -3.09199
   D89        3.14034   0.00000  -0.00007   0.00012   0.00005   3.14039
   D90        1.01043   0.00000   0.00001   0.00015   0.00016   1.01060
   D91       -1.01383   0.00000  -0.00010   0.00020   0.00010  -1.01373
   D92       -0.01629  -0.00001  -0.00576  -0.00597  -0.01173  -0.02802
   D93        3.12381  -0.00001  -0.00566  -0.00531  -0.01097   3.11283
   D94        2.11600  -0.00002  -0.00584  -0.00607  -0.01191   2.10409
   D95       -1.02709  -0.00002  -0.00575  -0.00541  -0.01115  -1.03825
   D96       -2.14767   0.00000  -0.00575  -0.00603  -0.01177  -2.15944
   D97        0.99242   0.00000  -0.00565  -0.00537  -0.01102   0.98141
   D98        3.14046   0.00000   0.00061  -0.00034   0.00027   3.14074
   D99       -0.00085   0.00001   0.00027   0.00051   0.00078  -0.00007
   D100       0.00017   0.00000   0.00053  -0.00092  -0.00038  -0.00021
   D101      -3.14114   0.00001   0.00019  -0.00007   0.00012  -3.14102
   D102      -3.14113   0.00000  -0.00055   0.00022  -0.00033  -3.14146
   D103      -0.00188   0.00000  -0.00044  -0.00026  -0.00070  -0.00259
   D104      -0.00068   0.00000  -0.00047   0.00072   0.00025  -0.00043
   D105       3.13857   0.00000  -0.00037   0.00024  -0.00013   3.13844
   D106       0.00039   0.00000  -0.00040   0.00079   0.00039   0.00078
   D107      -3.13749  -0.00001  -0.00003   0.00085   0.00083  -3.13667
   D108      -3.14146  -0.00001  -0.00008   0.00000  -0.00008  -3.14154
   D109       0.00384  -0.00001   0.00029   0.00007   0.00036   0.00420
   D110       0.00096   0.00000   0.00024  -0.00026  -0.00001   0.00095
   D111       3.14045   0.00000   0.00010  -0.00049  -0.00038   3.14007
   D112      -3.13829   0.00001   0.00013   0.00023   0.00036  -3.13792
   D113       0.00120   0.00000  -0.00001   0.00000  -0.00001   0.00119
   D114      -0.00082   0.00000   0.00009  -0.00032  -0.00022  -0.00105
   D115       3.13710   0.00001  -0.00028  -0.00038  -0.00065   3.13645
   D116      -3.14025   0.00000   0.00024  -0.00008   0.00016  -3.14009
   D117      -0.00232   0.00001  -0.00013  -0.00014  -0.00027  -0.00259
   D118      -1.10707   0.00004  -0.00012   0.00210   0.00199  -1.10509
   D119       0.83569   0.00002   0.00098   0.00220   0.00317   0.83886
   D120       2.98324   0.00000   0.00072   0.00196   0.00268   2.98592
   D121       2.03893   0.00003   0.00033   0.00218   0.00251   2.04144
   D122      -2.30149   0.00001   0.00142   0.00227   0.00369  -2.29780
   D123      -0.15394   0.00000   0.00116   0.00204   0.00320  -0.15074
   D124      -0.71019  -0.00006  -0.00182  -0.00024  -0.00206  -0.71225
   D125      -2.59946  -0.00002  -0.00289  -0.00040  -0.00329  -2.60275
   D126       1.51452  -0.00001  -0.00256  -0.00012  -0.00268   1.51184
   D127       2.50414  -0.00003   0.00266  -0.00054   0.00212   2.50626
   D128       0.61487   0.00001   0.00159  -0.00070   0.00089   0.61576
   D129      -1.55434   0.00003   0.00191  -0.00042   0.00150  -1.55284
         Item               Value     Threshold  Converged?
 Maximum Force            0.000372     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.034228     0.001800     NO 
 RMS     Displacement     0.006949     0.001200     NO 
 Predicted change in Energy=-2.561302D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.962115   -3.334039    0.336684
      3          6           0       -2.611662   -2.762032    0.007582
      4          6           0       -2.230074   -1.697024   -0.790078
      5          7           0       -1.413532   -3.236882    0.564156
      6          6           0       -0.369409   -2.481918    0.116438
      7          7           0       -0.832712   -1.525499   -0.716053
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.850443    4.119509    0.448479
     10          6           0       -1.710883    3.263791   -0.029704
     11          6           0       -1.685519    2.014042   -0.624388
     12          7           0       -0.359939    3.607805    0.134419
     13          6           0        0.430391    2.601568   -0.339349
     14          7           0       -0.350098    1.605721   -0.811846
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740002   -0.372285    1.821120
     17          6           0        3.805172   -0.399237    0.640955
     18          6           0        2.443068   -0.170969    0.519248
     19          7           0        4.235831   -0.695236   -0.662758
     20          6           0        3.173724   -0.644497   -1.517302
     21          7           0        2.054614   -0.324768   -0.829834
     22          1           0       -5.466564   -3.337494    1.917001
     23          1           0       -4.558816   -1.817149    1.816580
     24          1           0       -3.813454   -3.258541    2.541628
     25          1           0       -4.673789   -3.001877   -0.427114
     26          1           0       -3.929107   -4.430274    0.273719
     27          1           0       -2.859467   -1.058635   -1.387683
     28          1           0       -1.336563   -4.029018    1.193520
     29          1           0        0.660779   -2.638393    0.390868
     30          1           0       -3.383770    2.916316    2.212610
     31          1           0       -3.975946    4.587571    2.259002
     32          1           0       -2.267630    4.250899    2.576056
     33          1           0       -3.748861    3.850147   -0.117788
     34          1           0       -2.646594    5.174958    0.222830
     35          1           0       -2.521708    1.392825   -0.898281
     36          1           0       -0.024241    4.477639    0.534781
     37          1           0        1.507921    2.616279   -0.333339
     38          1           0        3.610278    1.022019    3.088503
     39          1           0        3.254746   -0.695864    3.407931
     40          1           0        4.775521    0.016699    3.958359
     41          1           0        5.208619   -1.361019    1.932401
     42          1           0        5.557300    0.334743    1.616969
     43          1           0        1.735392    0.087152    1.289701
     44          1           0        5.191559   -0.911184   -0.928015
     45          1           0        3.242365   -0.832563   -2.577640
     46          8           0       -0.967354    0.007117   -3.265101
     47          1           0       -1.351432   -0.760530   -3.733795
     48          1           0       -1.165140    0.843766   -3.731560
     49         25           0        0.207886   -0.107525   -1.597475
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553791   0.000000
     3  C    2.548532   1.503072   0.000000
     4  C    3.592587   2.636168   1.384238   0.000000
     5  N    3.296221   2.560558   1.403842   2.207228   0.000000
     6  C    4.435616   3.698939   2.262302   2.213572   1.364043
     7  N    4.605385   3.764603   2.284146   1.409795   2.214750
     8  C    6.996060   7.514886   7.015969   6.352717   7.525716
     9  C    7.327060   7.536823   6.899784   5.979209   7.496305
    10  C    6.989803   6.980949   6.092892   5.045534   6.534511
    11  C    6.131350   5.891394   4.905916   3.754465   5.390623
    12  N    7.871585   7.823412   6.757304   5.700290   6.938621
    13  C    7.664062   7.415023   6.175974   5.075345   6.189012
    14  N    6.625477   6.226317   4.986321   3.800382   5.145394
    15  C    9.117422   9.122957   7.865918   7.602045   6.858516
    16  C    9.557970   9.311411   7.940200   7.560109   6.903032
    17  C    8.721489   8.308814   6.867293   6.336900   5.940791
    18  C    7.539335   7.145958   5.703131   5.087380   4.926988
    19  N    9.303211   8.669976   7.183952   6.544289   6.315108
    20  C    8.616101   7.848000   6.346646   5.553170   5.665319
    21  N    7.477497   6.827701   5.330633   4.499246   4.738317
    22  H    1.094983   2.181921   3.482456   4.527062   4.274036
    23  H    1.096176   2.201613   2.820760   3.497447   3.671106
    24  H    1.097299   2.211239   2.848195   4.005708   3.109742
    25  H    2.178116   1.095536   2.121051   2.793945   3.415717
    26  H    2.183331   1.098538   2.142317   3.389548   2.799403
    27  H    3.976247   3.060513   2.215792   1.077407   3.262693
    28  H    3.377558   2.847926   2.153504   3.189235   1.014644
    29  H    5.317064   4.675254   3.297129   3.261570   2.165867
    30  H    5.943988   6.551375   6.140190   5.624060   6.667914
    31  H    7.529544   8.151528   7.806845   7.200076   8.405982
    32  H    7.537552   8.088100   7.476404   6.834475   7.800262
    33  H    7.045822   7.201706   6.710429   5.790492   7.492983
    34  H    8.424409   8.610842   7.939985   6.958707   8.508584
    35  H    5.410044   5.093443   4.253412   3.105467   4.980057
    36  H    8.706509   8.750338   7.706200   6.689351   7.838675
    37  H    8.402871   8.110272   6.783319   5.725888   6.603020
    38  H    9.090405   9.159088   7.907190   7.519728   7.053314
    39  H    8.211367   8.274999   7.088452   6.979172   6.027988
    40  H    9.952351  10.034453   8.826123   8.634979   7.772437
    41  H    9.808471   9.515328   8.174628   7.928363   7.017395
    42  H   10.544157  10.281943   8.883247   8.400306   7.903000
    43  H    6.909597   6.713746   5.353369   4.820134   4.635876
    44  H   10.224979   9.552980   8.074108   7.464396   7.159795
    45  H    9.083387   8.164263   6.684000   5.821534   6.109747
    46  O    6.771258   5.753675   4.591556   3.259493   5.038434
    47  H    6.657979   5.477903   4.426296   3.211620   4.960702
    48  H    7.413848   6.467437   5.392160   4.030138   5.930140
    49  Mn   6.396044   5.616073   4.191952   3.020272   4.134552
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349973   0.000000
     8  C    7.244459   6.520422   0.000000
     9  C    7.060073   6.106840   1.553684   0.000000
    10  C    5.902041   4.917272   2.546338   1.503166   0.000000
    11  C    4.742850   3.641983   3.545999   2.634594   1.384256
    12  N    6.089757   5.224713   3.340786   2.561852   1.403686
    13  C    5.166164   4.332438   4.453950   3.699823   2.262626
    14  N    4.191763   3.169642   4.580064   3.762881   2.283129
    15  C    5.907271   6.408514   8.270311   8.464745   7.331361
    16  C    5.784685   6.230753   8.983236   8.926097   7.632858
    17  C    4.694657   4.961845   8.296299   8.046945   6.655405
    18  C    3.662346   3.753859   7.084490   6.814285   5.417955
    19  N    5.000762   5.136371   9.100134   8.638976   7.172034
    20  C    4.312658   4.179676   8.546808   7.927840   6.430167
    21  N    3.380032   3.129113   7.282231   6.741311   5.262788
    22  H    5.473118   5.629288   7.657017   8.037882   7.840393
    23  H    4.569850   4.514769   5.947523   6.327255   6.110273
    24  H    4.283239   4.743495   7.267951   7.729443   7.319383
    25  H    4.369610   4.125173   7.517039   7.403066   6.942286
    26  H    4.061069   4.359476   8.591320   8.619330   8.013190
    27  H    3.238595   2.185586   6.038526   5.494065   4.674047
    28  H    2.118728   3.188720   8.219296   8.321383   7.404151
    29  H    1.077536   2.166638   7.767356   7.615855   6.374750
    30  H    6.528494   5.900397   1.096201   2.200970   2.819088
    31  H    8.220424   7.490027   1.095096   2.182620   3.481534
    32  H    7.415106   6.801746   1.097158   2.209869   2.841537
    33  H    7.181268   6.144870   2.177488   1.095614   2.122481
    34  H    7.989033   7.004841   2.183741   1.098382   2.142869
    35  H    4.547051   3.376764   3.891955   3.058862   2.216388
    36  H    6.980658   6.185134   3.461211   2.850110   2.153331
    37  H    5.451448   4.772773   5.348541   4.676139   3.297297
    38  H    6.078541   6.380020   7.436626   7.635778   6.562280
    39  H    5.211374   5.865394   8.029992   8.319826   7.221750
    40  H    6.890120   7.461955   9.054590   9.343856   8.277783
    41  H    5.972314   6.598411   9.889832   9.858331   8.550920
    42  H    6.731349   7.052357   9.418906   9.294082   8.007330
    43  H    3.522337   3.635774   6.252988   6.164207   4.869156
    44  H    5.872176   6.059220  10.066195   9.585218   8.116716
    45  H    4.798264   4.533422   9.175955   8.414435   6.914243
    46  O    4.241184   2.977363   6.902601   5.852220   4.650436
    47  H    4.330340   3.156108   7.609582   6.599487   5.481300
    48  H    5.147859   3.849313   6.784039   5.571666   4.456242
    49  Mn   2.984713   1.967333   6.352937   5.604206   4.183940
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207494   0.000000
    13  C    2.214387   1.364401   0.000000
    14  N    1.408977   2.214465   1.350603   0.000000
    15  C    7.143523   6.431015   5.646137   6.122807   0.000000
    16  C    7.277526   6.685466   5.664289   6.062519   1.542704
    17  C    6.129657   5.801819   4.621143   4.837019   2.547561
    18  C    4.809096   4.720600   3.531999   3.567943   3.080109
    19  N    6.511839   6.346082   5.045283   5.132970   3.876221
    20  C    5.610469   5.770358   4.410259   4.240103   4.786876
    21  N    4.415975   4.714337   3.382620   3.083788   4.456828
    22  H    7.028080   8.802976   8.668198   7.619725  10.160624
    23  H    5.375146   7.063310   7.004661   6.028098   8.897276
    24  H    6.507834   8.054075   7.787883   6.848479   8.535596
    25  H    5.841928   7.912807   7.580168   6.330267   9.893804
    26  H    6.882551   8.795970   8.296257   7.100774   9.571104
    27  H    3.376702   5.508184   5.031824   3.705039   8.328542
    28  H    6.320216   7.771521   7.031108   6.061756   7.009774
    29  H    5.308579   6.334241   5.295610   4.525582   5.106930
    30  H    3.427348   3.733709   4.599933   4.479749   8.029486
    31  H    4.492555   4.306890   5.487389   5.609662   9.274905
    32  H    3.947813   3.164561   4.301069   4.706567   7.623014
    33  H    2.808079   3.406925   4.367401   4.131678   9.278191
    34  H    3.410694   2.773550   4.050460   4.368513   8.939995
    35  H    1.077098   3.262798   3.238572   2.183732   7.833068
    36  H    3.189487   1.014689   2.119065   3.188652   6.577854
    37  H    3.262737   2.165830   1.077647   2.168509   5.028209
    38  H    6.543328   5.583504   4.935263   5.589097   1.097054
    39  H    6.928882   6.504105   5.735167   6.008220   1.097143
    40  H    8.169210   7.341083   6.635661   7.179959   1.094338
    41  H    8.090571   7.676639   6.610174   6.872537   2.171397
    42  H    7.765445   6.922759   5.937243   6.512440   2.171152
    43  H    4.367983   4.256769   3.267892   3.327434   2.962618
    44  H    7.479527   7.236653   5.945979   6.087550   4.329550
    45  H    6.016842   6.328406   4.970955   4.687115   5.838671
    46  O    3.393652   4.989053   4.152698   2.992491   8.135931
    47  H    4.180703   5.918487   5.099104   3.890964   8.776218
    48  H    3.360782   4.820172   4.140373   3.125636   8.665755
    49  Mn   3.005482   4.138303   2.995258   1.965647   6.100449
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505797   0.000000
    18  C    2.647886   1.386450   0.000000
    19  N    2.555022   1.404547   2.210429   0.000000
    20  C    3.697620   2.262069   2.214864   1.364145   0.000000
    21  N    3.773741   2.287623   1.412293   2.218754   1.351757
    22  H   10.629000   9.809522   8.633822  10.381385   9.679940
    23  H    9.410402   8.564395   7.308855   9.206065   8.501885
    24  H    9.056005   8.356533   7.264104   9.034912   8.492868
    25  H   10.029395   8.933492   7.717467   9.206381   8.266148
    26  H    9.696143   8.729444   7.668546   9.027388   8.245610
    27  H    8.277646   6.997684   5.704491   7.141486   6.048777
    28  H    7.119707   6.318075   5.442867   6.753625   6.256694
    29  H    4.880669   3.868278   3.046510   4.203212   3.732510
    30  H    8.772903   8.071175   6.808145   8.908949   8.342203
    31  H   10.037911   9.382543   8.177664  10.192057   9.630825
    32  H    8.429155   7.889696   6.780417   8.789151   8.386228
    33  H    9.677246   8.700366   7.410478   9.203957   8.371539
    34  H    9.374873   8.536496   7.387250   9.089072   8.412504
    35  H    7.952558   6.753527   5.394797   7.076708   6.080445
    36  H    6.919135   6.201580   5.262833   6.807419   6.377641
    37  H    4.900975   3.914070   3.061071   4.303039   3.848290
    38  H    2.196956   2.836978   3.063767   4.172798   4.917449
    39  H    2.197421   2.836743   3.046116   4.187248   4.926167
    40  H    2.172639   3.481343   4.159692   4.706681   5.743327
    41  H    1.099810   2.136006   3.325882   2.850340   4.068741
    42  H    1.099792   2.135716   3.340535   2.829186   4.057586
    43  H    3.085639   2.222933   1.077511   3.267480   3.237804
    44  H    2.837615   2.155418   3.193225   1.015091   2.118971
    45  H    4.669461   3.296040   3.266083   2.161621   1.079072
    46  O    7.654248   6.180567   5.097450   5.859917   4.541798
    47  H    8.253083   6.771967   5.730113   6.375974   5.040172
    48  H    8.196447   6.735573   5.667294   6.399732   5.093487
    49  Mn   5.683041   4.246896   3.079055   4.176535   3.015122
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.555100   0.000000
    23  H    7.277923   1.773567   0.000000
    24  H    7.376178   1.768944   1.777320   0.000000
    25  H    7.252620   2.497199   2.539874   3.101529   0.000000
    26  H    7.340159   2.501663   3.099254   2.555337   1.756712
    27  H    4.999794   4.786553   3.705460   4.603169   2.826773
    28  H    5.414379   4.249533   3.957711   2.923358   3.849487
    29  H    2.964076   6.353121   5.472774   5.002910   5.409143
    30  H    7.024038   6.598148   4.893185   6.198527   6.607366
    31  H    8.368968   8.071280   6.446388   7.852882   8.080960
    32  H    7.156718   8.261431   6.530508   7.666971   8.210444
    33  H    7.184515   7.665055   6.042852   7.590133   6.921084
    34  H    7.311392   9.126023   7.422007   8.823961   8.449413
    35  H    4.888510   6.242909   4.671639   5.927629   4.915980
    36  H    5.408043   9.623186   7.863188   8.845001   8.859272
    37  H    3.032349   9.442186   7.815544   8.431843   8.353802
    38  H    4.425753  10.137398   8.741439   8.586855   9.857843
    39  H    4.420031   9.233760   8.052417   7.568173   9.104226
    40  H    5.517855  10.968958   9.750900   9.300796  10.845904
    41  H    4.318739  10.856620   9.778765   9.239564  10.291827
    42  H    4.323263  11.623292  10.344384  10.078577  10.953834
    43  H    2.182661   7.999367   6.597046   6.599294   7.318959
    44  H    3.192796  11.294984  10.169728   9.931705  10.096880
    45  H    2.173347  10.115430   9.007608   9.048583   8.485056
    46  O    3.895249   7.634363   6.484600   7.244509   5.553907
    47  H    4.497114   7.450272   6.496955   7.189058   5.195752
    48  H    4.489132   8.239625   7.027045   7.949552   6.165951
    49  Mn   2.011684   7.415094   6.107375   6.575124   5.794633
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.907984   0.000000
    28  H    2.779987   4.219599   0.000000
    29  H    4.928653   4.248648   2.562706   0.000000
    30  H    7.617682   5.388621   7.312131   7.108579   0.000000
    31  H    9.233909   6.813551   9.074536   8.786563   1.773674
    32  H    9.133676   6.652267   8.446023   7.798267   1.777350
    33  H    8.291631   5.147796   8.343857   7.861604   2.536945
    34  H    9.690610   6.441797   9.347277   8.486189   3.099051
    35  H    6.104330   2.522549   5.930985   5.295360   3.569568
    36  H    9.729699   6.510354   8.632458   7.150376   4.066850
    37  H    8.920970   5.804370   7.387987   5.371564   5.522727
    38  H    9.720743   8.137749   7.319506   5.419908   7.298785
    39  H    8.681984   7.779017   6.090455   4.427725   7.651570
    40  H   10.446181   9.382406   7.833883   6.058680   8.833427
    41  H    9.781083   8.729742   7.106586   4.968989   9.602252
    42  H   10.700544   9.044965   8.169887   5.858223   9.325343
    43  H    7.316141   5.440032   5.137024   3.064521   5.921296
    44  H    9.849605   8.065485   7.539110   5.025005   9.901996
    45  H    8.514916   6.220888   6.738364   4.328701   8.994790
    46  O    6.402005   2.870647   6.025446   4.797463   6.656412
    47  H    6.014284   2.804867   5.912840   4.958650   7.280750
    48  H    7.176160   3.461738   6.930355   5.696826   6.674649
    49  Mn   6.269150   3.218272   5.055005   3.250217   6.046515
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769807   0.000000
    33  H    2.498898   3.100233   0.000000
    34  H    2.501638   2.556399   1.756740   0.000000
    35  H    4.721191   4.506013   2.855435   3.946773   0.000000
    36  H    4.312887   3.041547   3.833065   2.731356   4.219844
    37  H    6.378010   5.038982   5.403948   4.910820   4.248989
    38  H    8.423303   6.725926   8.510908   8.037876   7.323469
    39  H    9.028711   7.460503   9.063522   8.912757   7.501566
    40  H   10.018426   8.333378  10.196833   9.780062   8.873005
    41  H   10.947540   9.370283  10.563900  10.360792   8.680689
    42  H   10.458562   8.802593  10.098123   9.626795   8.527390
    43  H    7.335714   5.917405   6.798397   6.798955   4.961345
    44  H   11.155112   9.724459  10.161587   9.990106   8.050082
    45  H   10.240848   9.097374   8.766749   8.866385   6.402900
    46  O    7.781253   7.336179   5.693088   6.456942   3.152466
    47  H    8.450081   8.109751   6.330997   7.249990   3.747883
    48  H    7.602864   7.253280   5.364074   6.049061   3.188921
    49  Mn   7.377045   6.522453   5.788652   6.274249   3.192273
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562384   0.000000
    38  H    5.627836   4.320946   0.000000
    39  H    6.765491   5.293277   1.783132   0.000000
    40  H    7.393144   5.987796   1.767798   1.767335   0.000000
    41  H    7.964050   5.886225   3.093563   2.537171   2.488009
    42  H    7.034793   5.040493   2.535479   3.093776   2.488863
    43  H    4.789842   3.013716   2.761315   2.721846   4.045872
    44  H    7.640926   5.134766   4.729708   4.753739   4.991063
    45  H    6.968222   4.465389   5.973275   5.987145   6.766912
    46  O    5.942570   4.640037   7.896394   7.927778   9.228168
    47  H    6.886261   5.580488   8.622053   8.498547   9.864729
    48  H    5.719122   4.672790   8.327644   8.536872   9.752454
    49  Mn   5.062028   3.272192   5.900045   5.889277   7.193470
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759741   0.000000
    43  H    3.817534   3.843876   0.000000
    44  H    2.895622   2.857104   4.226112   0.000000
    45  H    4.948322   4.931153   4.251255   2.554760   0.000000
    46  O    8.187092   8.155554   5.296930   6.651124   4.347344
    47  H    8.689110   8.806865   5.956724   7.120802   4.737600
    48  H    8.807175   8.605641   5.847958   7.165705   4.854658
    49  Mn   6.248087   6.256554   3.272149   5.092252   3.270239
                   46         47         48         49
    46  O    0.000000
    47  H    0.977993   0.000000
    48  H    0.978103   1.615077   0.000000
    49  Mn   2.043358   2.724290   2.710070   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.352498   -2.779147   -2.119422
      2          6           0        3.899843   -3.267047   -0.715384
      3          6           0        2.553657   -2.731812   -0.314720
      4          6           0        2.185200   -1.704369    0.536582
      5          7           0        1.343232   -3.206654   -0.844029
      6          6           0        0.304620   -2.487630   -0.329341
      7          7           0        0.783425   -1.555003    0.521176
      8          6           0        2.888988    4.061608   -2.035420
      9          6           0        2.663263    4.164568   -0.501673
     10          6           0        1.556729    3.271459   -0.014384
     11          6           0        1.574283    2.000056    0.532782
     12          7           0        0.195108    3.597365   -0.114915
     13          6           0       -0.560203    2.560227    0.349240
     14          7           0        0.253753    1.561378    0.754091
     15          6           0       -4.262167    0.043807   -3.091975
     16          6           0       -4.899383   -0.406568   -1.761165
     17          6           0       -3.920247   -0.461129   -0.618475
     18          6           0       -2.558420   -0.213458   -0.538911
     19          7           0       -4.296377   -0.813353    0.688130
     20          6           0       -3.203662   -0.775834    1.503887
     21          7           0       -2.116735   -0.410776    0.787947
     22          1           0        5.343269   -3.184613   -2.349552
     23          1           0        4.415284   -1.685436   -2.157580
     24          1           0        3.666639   -3.111647   -2.908793
     25          1           0        4.634396   -2.951161    0.033514
     26          1           0        3.887135   -4.365284   -0.693049
     27          1           0        2.826256   -1.077754    1.134251
     28          1           0        1.255438   -3.975896   -1.499819
     29          1           0       -0.732524   -2.651961   -0.571024
     30          1           0        3.149012    3.037956   -2.328984
     31          1           0        3.711659    4.720016   -2.333659
     32          1           0        1.998290    4.365212   -2.599546
     33          1           0        3.586742    3.890158    0.020108
     34          1           0        2.450904    5.207041   -0.228547
     35          1           0        2.430262    1.383943    0.751512
     36          1           0       -0.169648    4.475497   -0.469079
     37          1           0       -1.637285    2.556040    0.383881
     38          1           0       -3.841330    1.054053   -3.015648
     39          1           0       -3.470156   -0.644081   -3.413302
     40          1           0       -5.022095    0.061517   -3.879230
     41          1           0       -5.355679   -1.398596   -1.892530
     42          1           0       -5.719798    0.277708   -1.499963
     43          1           0       -1.884713    0.085855   -1.324760
     44          1           0       -5.237731   -1.056003    0.980334
     45          1           0       -3.229051   -1.004678    2.558108
     46          8           0        0.989405   -0.116810    3.119995
     47          1           0        1.403418   -0.894543    3.544489
     48          1           0        1.191023    0.705153    3.610313
     49         25           0       -0.246072   -0.189724    1.494083
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2064927      0.1615117      0.1235634
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1394643762 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52099.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000268    0.000007    0.000051 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9859 S= 0.6117
 ExpMin= 2.10D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850391     A.U. after   42 cycles
            NFock= 42  Conv=0.74D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9859 S= 0.6117
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9859,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52099.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006017   -0.000009036    0.000033997
      3        6          -0.000009212    0.000039847    0.000014903
      4        6          -0.000027924    0.000024893    0.000046742
      5        7           0.000038123   -0.000082032   -0.000068421
      6        6          -0.000057070    0.000024109    0.000032636
      7        7           0.000004550    0.000087014   -0.000042634
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006472    0.000020880    0.000010252
     10        6           0.000007553   -0.000008838   -0.000031010
     11        6          -0.000031909   -0.000011029    0.000025652
     12        7          -0.000004762    0.000035906    0.000009480
     13        6          -0.000027983   -0.000008044   -0.000041604
     14        7          -0.000000274   -0.000021637    0.000021237
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000035092    0.000002962    0.000004331
     17        6           0.000125367   -0.000063451   -0.000097075
     18        6          -0.000040476   -0.000014874   -0.000018662
     19        7          -0.000039643    0.000028247    0.000053666
     20        6           0.000024697    0.000005749   -0.000055288
     21        7          -0.000099897    0.000083296    0.000111512
     22        1           0.000001993    0.000002276   -0.000000681
     23        1          -0.000000540    0.000005354    0.000002135
     24        1          -0.000001985    0.000003344   -0.000001057
     25        1           0.000000251    0.000001952    0.000001665
     26        1           0.000003366   -0.000001593   -0.000003327
     27        1           0.000027406   -0.000001071   -0.000011748
     28        1          -0.000012725   -0.000007873   -0.000000407
     29        1          -0.000003703    0.000018060    0.000022359
     30        1          -0.000001227   -0.000006915    0.000002267
     31        1           0.000005560   -0.000005697   -0.000000055
     32        1           0.000001136   -0.000001557    0.000001488
     33        1           0.000003236   -0.000005640    0.000005301
     34        1           0.000001209   -0.000000796   -0.000003049
     35        1           0.000019233   -0.000002879   -0.000022427
     36        1          -0.000005151    0.000001933    0.000003082
     37        1          -0.000005445    0.000000248    0.000018495
     38        1           0.000001804    0.000002559   -0.000002766
     39        1           0.000005134   -0.000001680   -0.000000969
     40        1           0.000000699   -0.000001397   -0.000003936
     41        1           0.000001673    0.000002167    0.000009492
     42        1           0.000003565   -0.000006969    0.000004831
     43        1           0.000006767    0.000016481   -0.000005305
     44        1           0.000005033    0.000002015   -0.000005408
     45        1           0.000006679    0.000007486    0.000001741
     46        8          -0.000151153    0.000095089   -0.000200098
     47        1           0.000031674   -0.000037994    0.000030939
     48        1           0.000024807   -0.000018096    0.000060892
     49       25           0.000214843   -0.000198611    0.000078908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000214843 RMS     0.000044367

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000144997 RMS     0.000020580
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
 DE= -2.99D-06 DEPred=-2.56D-06 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 4.18D-02 DXNew= 2.4000D+00 1.2532D-01
 Trust test= 1.17D+00 RLast= 4.18D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00073   0.00230   0.00230   0.00230   0.00258
     Eigenvalues ---    0.00444   0.00732   0.00857   0.01114   0.01277
     Eigenvalues ---    0.01440   0.01566   0.01628   0.01818   0.01861
     Eigenvalues ---    0.01898   0.01910   0.01913   0.01949   0.01976
     Eigenvalues ---    0.02087   0.02124   0.02250   0.02270   0.02288
     Eigenvalues ---    0.02497   0.02829   0.02931   0.03386   0.03851
     Eigenvalues ---    0.03999   0.04055   0.04112   0.04263   0.04685
     Eigenvalues ---    0.05101   0.05302   0.05325   0.05340   0.05349
     Eigenvalues ---    0.05369   0.05422   0.05560   0.05562   0.05571
     Eigenvalues ---    0.08272   0.09443   0.09468   0.09513   0.10162
     Eigenvalues ---    0.10371   0.12826   0.12889   0.12978   0.13090
     Eigenvalues ---    0.14564   0.15560   0.15918   0.15972   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16006   0.16010   0.16013   0.16028
     Eigenvalues ---    0.16092   0.16125   0.18037   0.20234   0.22057
     Eigenvalues ---    0.22408   0.22743   0.22794   0.23116   0.23466
     Eigenvalues ---    0.23548   0.23586   0.24472   0.24917   0.25034
     Eigenvalues ---    0.25659   0.27322   0.27337   0.28186   0.31732
     Eigenvalues ---    0.31913   0.32011   0.33738   0.33748   0.33873
     Eigenvalues ---    0.33879   0.33965   0.33974   0.33979   0.33992
     Eigenvalues ---    0.34072   0.34124   0.34192   0.34199   0.34250
     Eigenvalues ---    0.34272   0.34331   0.36159   0.36220   0.36340
     Eigenvalues ---    0.36344   0.36377   0.36445   0.38816   0.39398
     Eigenvalues ---    0.39972   0.42768   0.42902   0.43152   0.45114
     Eigenvalues ---    0.45146   0.45152   0.45203   0.45265   0.45722
     Eigenvalues ---    0.50282   0.50531   0.51156   0.51571   0.53299
     Eigenvalues ---    0.53430   0.53542   0.569521000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-3.71882774D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.94517    0.51120   -0.47230   -0.35591    0.37185
 Iteration  1 RMS(Cart)=  0.00207236 RMS(Int)=  0.00000216
 Iteration  2 RMS(Cart)=  0.00000241 RMS(Int)=  0.00000162
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000162
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00002   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00001   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295  -0.00002   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832  -0.00001   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00002   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137  -0.00001   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903  -0.00001   0.00000   0.00000   0.00000   5.93903
    R1        2.93624  -0.00001   0.00000  -0.00002  -0.00002   2.93622
    R2        2.06922   0.00000  -0.00001   0.00000  -0.00001   2.06921
    R3        2.07147   0.00001   0.00001   0.00000   0.00001   2.07148
    R4        2.07360   0.00000   0.00000  -0.00001  -0.00001   2.07359
    R5        2.84039   0.00001   0.00000   0.00001   0.00001   2.84040
    R6        2.07026   0.00000  -0.00001   0.00001   0.00000   2.07026
    R7        2.07594   0.00000   0.00001   0.00000   0.00001   2.07594
    R8        2.61583   0.00002   0.00007  -0.00005   0.00002   2.61585
    R9        2.65288   0.00000  -0.00002   0.00006   0.00004   2.65291
   R10        2.66413   0.00001  -0.00012   0.00007  -0.00005   2.66407
   R11        2.03601  -0.00001  -0.00001   0.00000  -0.00001   2.03600
   R12        2.57767  -0.00001   0.00003  -0.00004  -0.00001   2.57766
   R13        1.91740   0.00000   0.00001   0.00000   0.00000   1.91740
   R14        2.55108   0.00001   0.00003   0.00001   0.00004   2.55112
   R15        2.03625   0.00000  -0.00001   0.00002   0.00000   2.03625
   R16        3.71772  -0.00004   0.00001  -0.00014  -0.00013   3.71759
   R17        2.93604   0.00001  -0.00001   0.00002   0.00002   2.93605
   R18        2.07152   0.00001   0.00002   0.00000   0.00002   2.07154
   R19        2.06943  -0.00001  -0.00002   0.00000  -0.00002   2.06941
   R20        2.07333   0.00000   0.00000   0.00001   0.00001   2.07334
   R21        2.84057   0.00000  -0.00001  -0.00001  -0.00002   2.84055
   R22        2.07041   0.00000  -0.00001  -0.00001  -0.00002   2.07039
   R23        2.07564   0.00000   0.00001  -0.00001   0.00001   2.07565
   R24        2.61586   0.00002   0.00007  -0.00003   0.00003   2.61590
   R25        2.65258  -0.00002  -0.00004   0.00001  -0.00003   2.65256
   R26        2.66258   0.00002  -0.00008   0.00007  -0.00001   2.66257
   R27        2.03542  -0.00001  -0.00001  -0.00001  -0.00002   2.03540
   R28        2.57834   0.00001   0.00002  -0.00002   0.00001   2.57835
   R29        1.91749   0.00000   0.00000  -0.00001  -0.00001   1.91748
   R30        2.55227  -0.00001   0.00002  -0.00004  -0.00002   2.55225
   R31        2.03646  -0.00001  -0.00002   0.00000  -0.00002   2.03644
   R32        3.71454   0.00001   0.00039  -0.00010   0.00028   3.71482
   R33        2.91529   0.00001   0.00004   0.00002   0.00006   2.91535
   R34        2.07313   0.00000   0.00000  -0.00001   0.00000   2.07313
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06800   0.00000  -0.00001   0.00000  -0.00001   2.06799
   R37        2.84554  -0.00001  -0.00001  -0.00002  -0.00003   2.84552
   R38        2.07834   0.00000  -0.00001   0.00001   0.00000   2.07834
   R39        2.07830   0.00000  -0.00001  -0.00001  -0.00002   2.07829
   R40        2.62001   0.00004   0.00002   0.00005   0.00007   2.62008
   R41        2.65421  -0.00006   0.00000  -0.00010  -0.00010   2.65411
   R42        2.66885  -0.00005  -0.00012  -0.00005  -0.00017   2.66868
   R43        2.03620   0.00000  -0.00001   0.00000  -0.00001   2.03619
   R44        2.57786   0.00001   0.00002   0.00001   0.00002   2.57788
   R45        1.91824   0.00001   0.00000   0.00000   0.00001   1.91825
   R46        2.55445   0.00005   0.00007   0.00005   0.00013   2.55458
   R47        2.03915   0.00000  -0.00001   0.00000   0.00000   2.03915
   R48        3.80153  -0.00005  -0.00019  -0.00027  -0.00046   3.80107
   R49        1.84814   0.00000  -0.00002  -0.00001  -0.00003   1.84811
   R50        1.84835  -0.00005   0.00011  -0.00005   0.00007   1.84841
   R51        3.86139   0.00014   0.00174   0.00033   0.00207   3.86346
    A1        1.91477   0.00000   0.00004  -0.00002   0.00001   1.91479
    A2        1.94061   0.00000  -0.00002   0.00000  -0.00002   1.94059
    A3        1.95283   0.00000  -0.00001   0.00001   0.00000   1.95282
    A4        1.88633   0.00000  -0.00001   0.00000  -0.00001   1.88632
    A5        1.87776   0.00000   0.00001   0.00003   0.00003   1.87779
    A6        1.88925   0.00000  -0.00001  -0.00001  -0.00002   1.88923
    A7        1.97140   0.00002   0.00007   0.00007   0.00014   1.97154
    A8        1.90904  -0.00001  -0.00002  -0.00004  -0.00007   1.90898
    A9        1.91310   0.00000  -0.00001   0.00003   0.00002   1.91312
   A10        1.89190   0.00000  -0.00004   0.00002  -0.00002   1.89188
   A11        1.91794  -0.00001   0.00000  -0.00008  -0.00007   1.91787
   A12        1.85680   0.00000   0.00000   0.00000  -0.00001   1.85679
   A13        2.30049   0.00004   0.00009   0.00003   0.00011   2.30060
   A14        2.15469  -0.00004  -0.00006  -0.00004  -0.00010   2.15459
   A15        1.82702   0.00000  -0.00001   0.00002   0.00001   1.82704
   A16        1.91408   0.00000   0.00008  -0.00007   0.00001   1.91409
   A17        2.23250   0.00002   0.00017   0.00008   0.00024   2.23275
   A18        2.13655  -0.00003  -0.00025   0.00000  -0.00025   2.13631
   A19        1.91341  -0.00001  -0.00008   0.00004  -0.00004   1.91337
   A20        2.18308  -0.00001  -0.00006  -0.00003  -0.00008   2.18299
   A21        2.18662   0.00002   0.00015  -0.00001   0.00014   2.18675
   A22        1.90904   0.00003   0.00011  -0.00008   0.00003   1.90907
   A23        2.17470  -0.00001  -0.00002   0.00003   0.00001   2.17471
   A24        2.19944  -0.00001  -0.00009   0.00005  -0.00004   2.19940
   A25        1.86121  -0.00002  -0.00010   0.00008  -0.00001   1.86120
   A26        2.19993   0.00000   0.00023  -0.00023  -0.00001   2.19992
   A27        2.22106   0.00002  -0.00015   0.00018   0.00004   2.22110
   A28        1.93982   0.00000   0.00004  -0.00004   0.00000   1.93982
   A29        1.91574   0.00000   0.00002   0.00003   0.00005   1.91579
   A30        1.95119   0.00000  -0.00003   0.00003   0.00000   1.95119
   A31        1.88632   0.00000  -0.00002   0.00001  -0.00001   1.88631
   A32        1.88944   0.00000  -0.00001  -0.00001  -0.00002   1.88942
   A33        1.87912   0.00000   0.00001  -0.00002  -0.00001   1.87911
   A34        1.96881  -0.00001  -0.00002  -0.00014  -0.00016   1.96866
   A35        1.90824   0.00000   0.00008   0.00000   0.00007   1.90831
   A36        1.91395   0.00000  -0.00002   0.00003   0.00002   1.91396
   A37        1.89366   0.00000  -0.00006   0.00005  -0.00002   1.89364
   A38        1.91875   0.00000   0.00001   0.00004   0.00005   1.91880
   A39        1.85694   0.00000   0.00002   0.00003   0.00005   1.85699
   A40        2.29764   0.00004   0.00000   0.00013   0.00014   2.29778
   A41        2.15665  -0.00005  -0.00005  -0.00015  -0.00020   2.15644
   A42        1.82747   0.00001   0.00004   0.00000   0.00005   1.82751
   A43        1.91364  -0.00001  -0.00001  -0.00002  -0.00004   1.91360
   A44        2.23410   0.00003   0.00022   0.00003   0.00025   2.23435
   A45        2.13511  -0.00002  -0.00020   0.00000  -0.00021   2.13490
   A46        1.91361  -0.00001  -0.00007   0.00002  -0.00005   1.91356
   A47        2.18295   0.00000   0.00001  -0.00001   0.00000   2.18295
   A48        2.18656   0.00001   0.00006   0.00000   0.00006   2.18662
   A49        1.90765   0.00002   0.00005  -0.00001   0.00004   1.90769
   A50        2.17388  -0.00002  -0.00004  -0.00002  -0.00005   2.17383
   A51        2.20165   0.00000  -0.00001   0.00002   0.00001   2.20166
   A52        1.86240  -0.00001  -0.00001   0.00001   0.00000   1.86240
   A53        2.18317   0.00000  -0.00003   0.00007   0.00003   2.18320
   A54        2.23755   0.00001   0.00004  -0.00009  -0.00004   2.23751
   A55        1.94687   0.00000  -0.00002  -0.00002  -0.00005   1.94682
   A56        1.94742   0.00000  -0.00002   0.00002   0.00000   1.94742
   A57        1.91609   0.00000   0.00000  -0.00003  -0.00002   1.91607
   A58        1.89740   0.00000   0.00003   0.00003   0.00006   1.89745
   A59        1.87709   0.00000   0.00000   0.00006   0.00006   1.87715
   A60        1.87627   0.00000   0.00002  -0.00006  -0.00004   1.87623
   A61        1.97863  -0.00003  -0.00014  -0.00003  -0.00017   1.97847
   A62        1.90886   0.00000   0.00002  -0.00003  -0.00001   1.90885
   A63        1.90855   0.00000   0.00000   0.00001   0.00000   1.90855
   A64        1.90470   0.00001   0.00007   0.00006   0.00012   1.90483
   A65        1.90432   0.00001   0.00005   0.00003   0.00009   1.90441
   A66        1.85468  -0.00001   0.00000  -0.00003  -0.00003   1.85465
   A67        2.31281  -0.00009  -0.00021  -0.00025  -0.00045   2.31236
   A68        2.14230   0.00008   0.00020   0.00024   0.00044   2.14274
   A69        1.82808   0.00001   0.00000   0.00001   0.00001   1.82809
   A70        1.91362   0.00000   0.00006  -0.00003   0.00002   1.91364
   A71        2.24197   0.00000   0.00001  -0.00001   0.00000   2.24197
   A72        2.12759   0.00000  -0.00006   0.00004  -0.00002   2.12757
   A73        1.91229   0.00000  -0.00005   0.00005   0.00000   1.91229
   A74        2.18471   0.00000  -0.00001   0.00002   0.00000   2.18472
   A75        2.18618   0.00000   0.00007  -0.00007  -0.00001   2.18618
   A76        1.91219   0.00000   0.00004  -0.00007  -0.00003   1.91216
   A77        2.16464   0.00000  -0.00005   0.00002  -0.00003   2.16461
   A78        2.20636   0.00001   0.00001   0.00005   0.00006   2.20642
   A79        1.85861  -0.00001  -0.00004   0.00004   0.00000   1.85861
   A80        2.22088   0.00007   0.00039   0.00016   0.00056   2.22144
   A81        2.20369  -0.00006  -0.00035  -0.00020  -0.00056   2.20313
   A82        1.94275   0.00006   0.00024   0.00029   0.00053   1.94329
   A83        2.18090  -0.00004   0.00084  -0.00083   0.00001   2.18091
   A84        2.15736  -0.00002  -0.00121   0.00053  -0.00068   2.15668
   A85        1.87443  -0.00005   0.00000  -0.00033  -0.00033   1.87411
   A86        1.80983   0.00004   0.00041   0.00019   0.00061   1.81044
   A87        1.67284  -0.00002   0.00025  -0.00015   0.00010   1.67294
   A88        1.77440   0.00001  -0.00003  -0.00003  -0.00005   1.77435
   A89        1.68506  -0.00002   0.00021  -0.00047  -0.00026   1.68480
   A90        2.57825   0.00001  -0.00074   0.00051  -0.00024   2.57801
    D1        3.12423   0.00000   0.00004   0.00007   0.00011   3.12433
    D2        1.01555   0.00000   0.00006   0.00003   0.00009   1.01564
    D3       -1.01400   0.00000   0.00008   0.00004   0.00013  -1.01387
    D4        1.03859   0.00000   0.00004   0.00008   0.00012   1.03872
    D5       -1.07008   0.00000   0.00006   0.00004   0.00011  -1.06997
    D6       -3.09963   0.00000   0.00008   0.00006   0.00014  -3.09949
    D7       -1.07628   0.00000   0.00007   0.00009   0.00015  -1.07612
    D8        3.09823   0.00000   0.00009   0.00005   0.00014   3.09837
    D9        1.06868   0.00000   0.00011   0.00006   0.00017   1.06885
   D10       -1.77655  -0.00001  -0.00080   0.00113   0.00032  -1.77623
   D11        1.30974   0.00000  -0.00028   0.00143   0.00116   1.31090
   D12        0.34185  -0.00001  -0.00082   0.00113   0.00031   0.34216
   D13       -2.85504   0.00001  -0.00029   0.00144   0.00115  -2.85390
   D14        2.36437  -0.00001  -0.00084   0.00109   0.00025   2.36462
   D15       -0.83253   0.00000  -0.00031   0.00140   0.00109  -0.83144
   D16        3.09021   0.00000   0.00023   0.00013   0.00036   3.09057
   D17       -0.04172  -0.00001  -0.00029  -0.00001  -0.00029  -0.04202
   D18       -0.00369   0.00000  -0.00022  -0.00014  -0.00036  -0.00405
   D19       -3.13563  -0.00002  -0.00074  -0.00027  -0.00101  -3.13664
   D20       -3.09650   0.00002   0.00001   0.00038   0.00039  -3.09611
   D21        0.05838  -0.00001  -0.00032  -0.00027  -0.00059   0.05780
   D22        0.00249   0.00003   0.00042   0.00062   0.00104   0.00352
   D23       -3.12581   0.00000   0.00009  -0.00003   0.00006  -3.12575
   D24        0.00360  -0.00002  -0.00005  -0.00039  -0.00044   0.00316
   D25       -3.09296  -0.00002   0.00043  -0.00119  -0.00076  -3.09372
   D26        3.13616  -0.00001   0.00044  -0.00026   0.00017   3.13634
   D27        0.03961  -0.00001   0.00092  -0.00106  -0.00015   0.03946
   D28       -0.00032  -0.00004  -0.00047  -0.00089  -0.00136  -0.00168
   D29       -3.13882  -0.00002  -0.00041  -0.00053  -0.00094  -3.13976
   D30        3.12794  -0.00002  -0.00014  -0.00024  -0.00038   3.12756
   D31       -0.01056   0.00001  -0.00008   0.00012   0.00004  -0.01051
   D32       -0.00196   0.00004   0.00032   0.00077   0.00109  -0.00087
   D33        3.09388   0.00004  -0.00015   0.00157   0.00142   3.09530
   D34        3.13648   0.00002   0.00025   0.00041   0.00066   3.13714
   D35       -0.05086   0.00002  -0.00022   0.00121   0.00098  -0.04988
   D36        1.12845  -0.00003  -0.00073  -0.00141  -0.00214   1.12630
   D37        2.99812  -0.00002  -0.00059  -0.00148  -0.00207   2.99605
   D38       -0.59514   0.00001  -0.00103  -0.00082  -0.00185  -0.59699
   D39       -1.95892  -0.00003  -0.00016  -0.00237  -0.00253  -1.96145
   D40       -0.08924  -0.00001  -0.00002  -0.00244  -0.00246  -0.09170
   D41        2.60068   0.00001  -0.00046  -0.00177  -0.00224   2.59844
   D42       -1.04273   0.00000   0.00011   0.00000   0.00011  -1.04262
   D43        1.06590   0.00000   0.00007  -0.00004   0.00003   1.06594
   D44        3.09564   0.00000   0.00013   0.00002   0.00015   3.09579
   D45       -3.12849   0.00000   0.00010   0.00000   0.00009  -3.12839
   D46       -1.01985   0.00000   0.00005  -0.00004   0.00002  -1.01984
   D47        1.00988   0.00000   0.00012   0.00002   0.00013   1.01002
   D48        1.07071   0.00000   0.00010  -0.00002   0.00008   1.07078
   D49       -3.10385   0.00000   0.00006  -0.00005   0.00000  -3.10384
   D50       -1.07411   0.00000   0.00012   0.00000   0.00012  -1.07399
   D51        1.67250   0.00001   0.00039   0.00144   0.00183   1.67433
   D52       -1.40247   0.00001   0.00056   0.00179   0.00234  -1.40012
   D53       -0.44444   0.00000   0.00035   0.00150   0.00185  -0.44258
   D54        2.76378   0.00001   0.00052   0.00185   0.00237   2.76615
   D55       -2.46855   0.00000   0.00036   0.00142   0.00177  -2.46678
   D56        0.73967   0.00001   0.00053   0.00176   0.00229   0.74195
   D57       -3.07984   0.00001   0.00007   0.00055   0.00062  -3.07921
   D58        0.03400   0.00002   0.00006   0.00077   0.00083   0.03483
   D59        0.00437   0.00000  -0.00008   0.00025   0.00017   0.00454
   D60        3.11821   0.00001  -0.00008   0.00046   0.00038   3.11859
   D61        3.08676  -0.00001   0.00015  -0.00078  -0.00063   3.08613
   D62       -0.06631   0.00000   0.00005  -0.00036  -0.00031  -0.06662
   D63       -0.00337   0.00000   0.00028  -0.00052  -0.00024  -0.00361
   D64        3.12675   0.00000   0.00018  -0.00010   0.00008   3.12682
   D65       -0.00384   0.00000  -0.00015   0.00010  -0.00005  -0.00389
   D66        3.12649   0.00001  -0.00027  -0.00042  -0.00069   3.12580
   D67       -3.11955  -0.00001  -0.00015  -0.00010  -0.00025  -3.11980
   D68        0.01077   0.00000  -0.00027  -0.00062  -0.00089   0.00989
   D69        0.00110   0.00000  -0.00039   0.00060   0.00022   0.00131
   D70        3.13919   0.00001  -0.00012   0.00036   0.00024   3.13942
   D71       -3.12899   0.00000  -0.00029   0.00019  -0.00010  -3.12909
   D72        0.00910   0.00000  -0.00002  -0.00005  -0.00008   0.00902
   D73        0.00164   0.00000   0.00033  -0.00043  -0.00010   0.00153
   D74       -3.12822  -0.00001   0.00044   0.00011   0.00056  -3.12766
   D75       -3.13638  -0.00001   0.00006  -0.00018  -0.00012  -3.13651
   D76        0.01695  -0.00001   0.00017   0.00036   0.00054   0.01749
   D77       -0.83529   0.00002   0.00084  -0.00152  -0.00068  -0.83597
   D78       -2.72975  -0.00001   0.00040  -0.00161  -0.00122  -2.73097
   D79        0.87941  -0.00001   0.00118  -0.00189  -0.00071   0.87869
   D80        2.29256   0.00003   0.00071  -0.00216  -0.00145   2.29111
   D81        0.39810   0.00000   0.00026  -0.00225  -0.00199   0.39611
   D82       -2.27592   0.00000   0.00104  -0.00253  -0.00149  -2.27741
   D83       -1.06386   0.00000  -0.00003   0.00023   0.00020  -1.06366
   D84        3.08954   0.00000  -0.00005   0.00021   0.00016   3.08970
   D85        1.06521   0.00000  -0.00006   0.00026   0.00020   1.06542
   D86        1.06212   0.00000  -0.00003   0.00027   0.00024   1.06236
   D87       -1.06766   0.00000  -0.00004   0.00024   0.00020  -1.06747
   D88       -3.09199   0.00000  -0.00006   0.00030   0.00024  -3.09175
   D89        3.14039   0.00000  -0.00002   0.00019   0.00017   3.14056
   D90        1.01060   0.00000  -0.00003   0.00016   0.00013   1.01073
   D91       -1.01373   0.00000  -0.00004   0.00022   0.00017  -1.01355
   D92       -0.02802   0.00000   0.00000  -0.00345  -0.00345  -0.03147
   D93        3.11283  -0.00001  -0.00012  -0.00363  -0.00376   3.10908
   D94        2.10409  -0.00001  -0.00001  -0.00348  -0.00349   2.10060
   D95       -1.03825  -0.00001  -0.00014  -0.00366  -0.00380  -1.04205
   D96       -2.15944   0.00000   0.00006  -0.00346  -0.00341  -2.16285
   D97        0.98141   0.00000  -0.00007  -0.00365  -0.00371   0.97769
   D98        3.14074   0.00001   0.00012   0.00020   0.00032   3.14106
   D99       -0.00007   0.00000   0.00010   0.00019   0.00029   0.00022
   D100      -0.00021   0.00001   0.00023   0.00036   0.00059   0.00038
   D101      -3.14102   0.00001   0.00021   0.00035   0.00056  -3.14046
   D102      -3.14146   0.00000   0.00002  -0.00022  -0.00020   3.14153
   D103      -0.00259   0.00000  -0.00006  -0.00010  -0.00016  -0.00274
   D104      -0.00043  -0.00001  -0.00008  -0.00036  -0.00043  -0.00087
   D105       3.13844  -0.00001  -0.00016  -0.00024  -0.00039   3.13805
   D106       0.00078  -0.00001  -0.00029  -0.00024  -0.00054   0.00024
   D107      -3.13667  -0.00002  -0.00048   0.00006  -0.00042  -3.13708
   D108      -3.14154  -0.00001  -0.00028  -0.00023  -0.00051   3.14114
   D109       0.00420  -0.00001  -0.00046   0.00008  -0.00039   0.00382
   D110       0.00095   0.00000  -0.00010   0.00022   0.00011   0.00106
   D111       3.14007   0.00000  -0.00001   0.00007   0.00006   3.14012
   D112      -3.13792   0.00000  -0.00003   0.00010   0.00007  -3.13785
   D113       0.00119   0.00000   0.00007  -0.00005   0.00002   0.00121
   D114      -0.00105   0.00001   0.00024   0.00001   0.00025  -0.00079
   D115       3.13645   0.00001   0.00042  -0.00029   0.00014   3.13659
   D116      -3.14009   0.00001   0.00014   0.00017   0.00031  -3.13978
   D117      -0.00259   0.00001   0.00033  -0.00013   0.00020  -0.00240
   D118      -1.10509   0.00004   0.00021   0.00152   0.00173  -1.10335
   D119       0.83886   0.00001   0.00034   0.00122   0.00155   0.84041
   D120       2.98592  -0.00001  -0.00019   0.00074   0.00055   2.98647
   D121       2.04144   0.00004  -0.00001   0.00188   0.00187   2.04331
   D122      -2.29780   0.00001   0.00012   0.00158   0.00169  -2.29611
   D123      -0.15074  -0.00001  -0.00041   0.00110   0.00069  -0.15005
   D124      -0.71225  -0.00004  -0.00340   0.00160  -0.00180  -0.71405
   D125      -2.60275   0.00001  -0.00347   0.00203  -0.00144  -2.60419
   D126       1.51184   0.00002  -0.00292   0.00241  -0.00051   1.51133
   D127       2.50626  -0.00004  -0.00117   0.00179   0.00062   2.50688
   D128       0.61576   0.00001  -0.00124   0.00221   0.00098   0.61674
   D129      -1.55284   0.00002  -0.00069   0.00260   0.00191  -1.55093
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.009542     0.001800     NO 
 RMS     Displacement     0.002073     0.001200     NO 
 Predicted change in Energy=-8.571729D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.963179   -3.332290    0.335777
      3          6           0       -2.612493   -2.760853    0.006620
      4          6           0       -2.230466   -1.694806   -0.789460
      5          7           0       -1.414300   -3.238415    0.560782
      6          6           0       -0.369901   -2.483150    0.114233
      7          7           0       -0.832865   -1.525005   -0.716497
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.851020    4.119186    0.448329
     10          6           0       -1.711295    3.263665   -0.029783
     11          6           0       -1.685575    2.014502   -0.625722
     12          7           0       -0.360481    3.607122    0.136448
     13          6           0        0.430123    2.600974   -0.337066
     14          7           0       -0.350038    1.605882   -0.811658
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740000   -0.374494    1.821735
     17          6           0        3.805681   -0.399947    0.641151
     18          6           0        2.443446   -0.172027    0.519869
     19          7           0        4.236497   -0.693142   -0.663087
     20          6           0        3.174288   -0.641706   -1.517483
     21          7           0        2.054942   -0.324045   -0.829308
     22          1           0       -5.466727   -3.337131    1.916944
     23          1           0       -4.558102   -1.817205    1.818209
     24          1           0       -3.813194   -3.260089    2.540728
     25          1           0       -4.675074   -2.998453   -0.427084
     26          1           0       -3.931004   -4.428456    0.271118
     27          1           0       -2.859439   -1.054812   -1.385779
     28          1           0       -1.337703   -4.031917    1.188471
     29          1           0        0.660307   -2.640822    0.387912
     30          1           0       -3.383208    2.916259    2.213008
     31          1           0       -3.976120    4.587253    2.259143
     32          1           0       -2.267549    4.251456    2.575681
     33          1           0       -3.749464    3.849289   -0.117620
     34          1           0       -2.647584    5.174639    0.222305
     35          1           0       -2.521446    1.393797   -0.901702
     36          1           0       -0.025062    4.476422    0.538195
     37          1           0        1.507638    2.615254   -0.329389
     38          1           0        3.612356    1.022864    3.087590
     39          1           0        3.253183   -0.694128    3.407918
     40          1           0        4.775054    0.015689    3.958771
     41          1           0        5.206412   -1.364179    1.933852
     42          1           0        5.558968    0.330630    1.617736
     43          1           0        1.735728    0.084699    1.290744
     44          1           0        5.192388   -0.907822   -0.928801
     45          1           0        3.243048   -0.827792   -2.578159
     46          8           0       -0.966427    0.008090   -3.266380
     47          1           0       -1.349386   -0.759389   -3.736224
     48          1           0       -1.162884    0.845191   -3.732667
     49         25           0        0.208558   -0.107336   -1.597285
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553781   0.000000
     3  C    2.548647   1.503076   0.000000
     4  C    3.592655   2.636248   1.384248   0.000000
     5  N    3.296865   2.560512   1.403861   2.207262   0.000000
     6  C    4.435850   3.698887   2.262281   2.213560   1.364038
     7  N    4.605649   3.764628   2.284140   1.409768   2.214788
     8  C    6.996060   7.513505   7.015048   6.350420   7.527635
     9  C    7.326649   7.534857   6.898329   5.976598   7.497406
    10  C    6.989549   6.979344   6.091659   5.043123   6.535596
    11  C    6.132208   5.890683   4.905410   3.752690   5.392079
    12  N    7.870323   7.821420   6.755703   5.697771   6.939161
    13  C    7.662845   7.413329   6.174530   5.073177   6.189224
    14  N    6.625552   6.225507   4.985645   3.798822   5.146208
    15  C    9.117422   9.123528   7.866589   7.601549   6.861124
    16  C    9.557387   9.311388   7.940309   7.559693   6.904163
    17  C    8.721744   8.309457   6.868003   6.337064   5.942353
    18  C    7.539197   7.146047   5.703329   5.087106   4.928145
    19  N    9.304418   8.671650   7.185583   6.545297   6.317261
    20  C    8.617404   7.849666   6.348268   5.554314   5.667206
    21  N    7.477852   6.828231   5.331205   4.499477   4.739361
    22  H    1.094980   2.181919   3.482541   4.527167   4.274469
    23  H    1.096182   2.201596   2.820944   3.497544   3.672118
    24  H    1.097296   2.211226   2.848267   4.005657   3.110522
    25  H    2.178058   1.095536   2.121036   2.794086   3.415568
    26  H    2.183338   1.098542   2.142272   3.389616   2.798911
    27  H    3.976540   3.060866   2.215927   1.077403   3.262767
    28  H    3.378283   2.847751   2.153477   3.189251   1.014646
    29  H    5.317237   4.675196   3.297121   3.261551   2.165871
    30  H    5.944068   6.550171   6.139361   5.621882   6.669817
    31  H    7.529226   8.149766   7.805640   7.197608   8.407641
    32  H    7.538063   8.087369   7.476064   6.832538   7.802948
    33  H    7.044892   7.199050   6.708361   5.787548   7.493247
    34  H    8.423983   8.608805   7.938500   6.956072   8.509702
    35  H    5.412580   5.093707   4.253758   3.104309   4.982169
    36  H    8.704585   8.747898   7.704253   6.686593   7.838954
    37  H    8.401022   8.108364   6.781660   5.723784   6.602694
    38  H    9.092483   9.161253   7.909338   7.520360   7.057657
    39  H    8.210361   8.274892   7.088465   6.977804   6.030338
    40  H    9.951712  10.034528   8.826354   8.634164   7.774549
    41  H    9.805823   9.513606   8.173138   7.926720   7.016545
    42  H   10.544471  10.282591   8.884016   8.400730   7.904537
    43  H    6.908768   6.713071   5.352865   4.819189   4.636659
    44  H   10.226625   9.555187   8.076193   7.465756   7.162321
    45  H    9.085305   8.166593   6.686192   5.823273   6.111870
    46  O    6.773102   5.754494   4.592288   3.260795   5.038607
    47  H    6.661303   5.480230   4.428338   3.214767   4.961254
    48  H    7.416393   6.468789   5.393253   4.031598   5.930661
    49  Mn   6.396520   5.616088   4.191896   3.020179   4.134559
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349996   0.000000
     8  C    7.245930   6.520135   0.000000
     9  C    7.061049   6.106281   1.553692   0.000000
    10  C    5.903047   4.916765   2.546204   1.503156   0.000000
    11  C    4.744197   3.641904   3.546700   2.634681   1.384274
    12  N    6.090320   5.223924   3.339294   2.561692   1.403672
    13  C    5.166433   4.331606   4.452733   3.699691   2.262577
    14  N    4.192595   3.169327   4.579903   3.762868   2.283111
    15  C    5.909290   6.408779   8.270311   8.465106   7.331663
    16  C    5.785593   6.230821   8.984289   8.927654   7.634366
    17  C    4.696048   4.962366   8.297066   8.048069   6.656518
    18  C    3.663435   3.754113   7.085276   6.815497   5.419222
    19  N    5.002726   5.137439   9.099698   8.638672   7.171724
    20  C    4.314475   4.180798   8.545796   7.926844   6.429160
    21  N    3.381104   3.129610   7.281837   6.741151   5.262646
    22  H    5.473270   5.629520   7.656721   8.037128   7.839868
    23  H    4.570344   4.515253   5.947365   6.327041   6.110207
    24  H    4.283431   4.743669   7.269393   7.730306   7.320169
    25  H    4.369562   4.125212   7.514125   7.399615   6.939449
    26  H    4.060823   4.359344   8.590235   8.617422   8.011640
    27  H    3.238515   2.185411   6.034295   5.489470   4.669711
    28  H    2.118799   3.188789   8.222340   8.323366   7.406027
    29  H    1.077538   2.166640   7.769788   7.617793   6.376671
    30  H    6.529816   5.900091   1.096214   2.200988   2.818881
    31  H    8.221682   7.489605   1.095084   2.182656   3.481451
    32  H    7.417190   6.801783   1.097164   2.209878   2.841406
    33  H    7.181572   6.143959   2.177539   1.095602   2.122452
    34  H    7.990072   7.004269   2.183763   1.098387   2.142896
    35  H    4.548844   3.377130   3.893877   3.059240   2.216528
    36  H    6.980995   6.184167   3.458878   2.849866   2.153314
    37  H    5.451209   4.771745   5.346855   4.675955   3.297231
    38  H    6.082052   6.381434   7.438039   7.637286   6.563571
    39  H    5.213032   5.864891   8.027741   8.317960   7.219969
    40  H    6.891678   7.461945   9.054712   9.344458   8.278323
    41  H    5.971463   6.597202   9.889665   9.858818   8.551461
    42  H    6.732709   7.053195   9.421998   9.297772   8.010851
    43  H    3.523025   3.635634   6.254655   6.166442   4.871508
    44  H    5.874405   6.060500  10.065482   9.584556   8.116057
    45  H    4.800270   4.534860   9.174199   8.412484   6.912290
    46  O    4.241540   2.978275   6.903305   5.852509   4.650716
    47  H    4.330907   3.157801   7.611174   6.600446   5.482121
    48  H    5.148331   3.850197   6.784970   5.572214   4.456582
    49  Mn   2.984695   1.967266   6.353064   5.604377   4.184083
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207537   0.000000
    13  C    2.214374   1.364406   0.000000
    14  N    1.408972   2.214492   1.350591   0.000000
    15  C    7.144400   6.430057   5.644630   6.122685   0.000000
    16  C    7.279105   6.686431   5.664705   6.063427   1.542735
    17  C    6.130940   5.802433   4.621345   4.837769   2.547437
    18  C    4.810624   4.721332   3.532328   3.568960   3.079448
    19  N    6.511810   6.345371   5.044400   5.132630   3.876192
    20  C    5.609719   5.769109   4.408946   4.239189   4.786565
    21  N    4.416074   4.713918   3.382022   3.083644   4.456158
    22  H    7.028673   8.801509   8.666862   7.619656  10.160664
    23  H    5.376448   7.061987   7.003421   6.028394   8.896355
    24  H    6.509569   8.053594   7.787137   6.849060   8.536014
    25  H    5.840057   7.909924   7.577910   6.328802   9.893881
    26  H    6.881713   8.794162   8.294710   7.099927   9.572620
    27  H    3.372881   5.504143   5.028498   3.702161   8.326991
    28  H    6.322301   7.772813   7.031907   6.063067   7.013728
    29  H    5.310617   6.335774   5.296697   4.527059   5.110099
    30  H    3.428339   3.731791   4.598235   4.479487   8.028900
    31  H    4.493116   4.305733   5.486400   5.609533   9.274886
    32  H    3.948625   3.162583   4.299490   4.706375   7.623284
    33  H    2.807890   3.407110   4.367538   4.131665   9.278284
    34  H    3.410437   2.774044   4.050793   4.368503   8.940723
    35  H    1.077088   3.262872   3.238495   2.183597   7.834785
    36  H    3.189523   1.014687   2.119098   3.188684   6.576183
    37  H    3.262718   2.165797   1.077637   2.168496   5.025092
    38  H    6.545236   5.583105   4.934097   5.589688   1.097051
    39  H    6.928078   6.500910   5.731690   6.006502   1.097142
    40  H    8.170224   7.340453   6.634481   7.179991   1.094334
    41  H    8.091130   7.676900   6.610026   6.872643   2.171415
    42  H    7.768651   6.926001   5.939761   6.514950   2.171176
    43  H    4.370618   4.258398   3.268947   3.329341   2.961646
    44  H    7.479185   7.235594   5.944827   6.086947   4.329789
    45  H    6.015145   6.326371   4.969053   4.685463   5.838394
    46  O    3.393514   4.989934   4.153827   2.993081   8.136366
    47  H    4.181234   5.919624   5.100291   3.891824   8.776762
    48  H    3.360595   4.821013   4.141323   3.125966   8.665413
    49  Mn   3.005640   4.138458   2.995361   1.965797   6.099875
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505782   0.000000
    18  C    2.647642   1.386485   0.000000
    19  N    2.555268   1.404494   2.210425   0.000000
    20  C    3.697733   2.262035   2.214843   1.364157   0.000000
    21  N    3.773608   2.287597   1.412205   2.218794   1.351825
    22  H   10.628432   9.809804   8.633687  10.382669   9.681310
    23  H    9.409365   8.564284   7.308487   9.206809   8.502853
    24  H    9.055426   8.356798   7.263990   9.036104   8.494111
    25  H   10.029255   8.934011   7.717430   9.207945   8.267751
    26  H    9.696666   8.730527   7.668943   9.029584   8.247651
    27  H    8.276621   6.997222   5.703630   7.141806   6.049286
    28  H    7.121534   6.320219   5.444527   6.756286   6.258896
    29  H    4.882212   3.870275   3.048270   4.205615   3.734581
    30  H    8.773178   8.071436   6.808386   8.908401   8.341249
    31  H   10.038975   9.383309   8.178426  10.191618   9.629811
    32  H    8.430516   7.890632   6.781374   8.788702   8.385142
    33  H    9.678452   8.701261   7.411444   9.203629   8.370603
    34  H    9.376964   8.537919   7.388773   9.088748   8.411357
    35  H    7.954405   6.755031   5.396556   7.076866   6.079790
    36  H    6.919875   6.201948   5.263263   6.806493   6.376275
    37  H    4.900418   3.913360   3.060377   4.301570   3.846697
    38  H    2.196948   2.836694   3.063871   4.171548   4.916238
    39  H    2.197446   2.836688   3.044518   4.188078   4.926312
    40  H    2.172646   3.481241   4.159048   4.706810   5.743167
    41  H    1.099812   2.136087   3.324839   2.852213   4.069791
    42  H    1.099784   2.135761   3.341325   2.828284   4.057305
    43  H    3.085200   2.222961   1.077506   3.267467   3.237785
    44  H    2.838053   2.155375   3.193231   1.015095   2.118983
    45  H    4.669627   3.295992   3.266064   2.161614   1.079070
    46  O    7.654972   6.181287   5.098564   5.859972   4.541630
    47  H    8.253465   6.772394   5.731047   6.375786   5.039870
    48  H    8.196527   6.735524   5.667840   6.398601   5.092049
    49  Mn   5.682873   4.246823   3.079164   4.176145   3.014544
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.555471   0.000000
    23  H    7.278133   1.773562   0.000000
    24  H    7.376484   1.768958   1.777312   0.000000
    25  H    7.253092   2.497176   2.539758   3.101484   0.000000
    26  H    7.340890   2.501635   3.099254   2.555404   1.756711
    27  H    4.999481   4.786952   3.705704   4.603298   2.827254
    28  H    5.415698   4.249969   3.958850   2.924444   3.849170
    29  H    2.965482   6.353214   5.473197   5.003031   5.409103
    30  H    7.023441   6.598000   4.893049   6.199966   6.604758
    31  H    8.368577   8.070618   6.445945   7.854083   8.077579
    32  H    7.156331   8.261678   6.530623   7.668999   8.208163
    33  H    7.184312   7.663751   6.042390   7.590397   6.916942
    34  H    7.311304   9.125218   7.421784   8.824873   8.445819
    35  H    4.888716   6.245088   4.675085   5.931070   4.914797
    36  H    5.407491   9.621033   7.861083   8.843850   8.855965
    37  H    3.031326   9.440269   7.813583   8.430213   8.351597
    38  H    4.425132  10.139512   8.742637   8.589618   9.859280
    39  H    4.418917   9.232838   8.050134   7.567685   9.103538
    40  H    5.517257  10.968342   9.749323   9.300514  10.845537
    41  H    4.318413  10.853973   9.775702   9.236669  10.290220
    42  H    4.323751  11.623595  10.344491  10.078820  10.954437
    43  H    2.182564   7.998526   6.596041   6.598531   7.318138
    44  H    3.192846  11.296749  10.170796   9.933343  10.098973
    45  H    2.173439  10.117456   9.009159   9.050394   8.487375
    46  O    3.895934   7.636103   6.487287   7.246212   5.554724
    47  H    4.497681   7.453560   6.501274   7.191938   5.198462
    48  H    4.488987   8.242147   7.030511   7.951915   6.167329
    49  Mn   2.011438   7.415541   6.108216   6.575523   5.794634
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908329   0.000000
    28  H    2.779207   4.219668   0.000000
    29  H    4.928429   4.248531   2.562827   0.000000
    30  H    7.616814   5.384701   7.315116   7.110705   0.000000
    31  H    9.232404   6.809209   9.077317   8.788801   1.773667
    32  H    9.133398   6.648306   8.450043   7.801420   1.777350
    33  H    8.288856   5.143012   8.344811   7.862771   2.537028
    34  H    9.688601   6.437148   9.349328   8.488286   3.099083
    35  H    6.104178   2.518780   5.933670   5.297622   3.572386
    36  H    9.727516   6.506144   8.633523   7.151746   4.064019
    37  H    8.919265   5.801440   7.388149   5.372041   5.520395
    38  H    9.723769   8.137069   7.325336   5.424523   7.299846
    39  H    8.683160   7.776488   6.094507   4.430921   7.648816
    40  H   10.447231   9.380600   7.837313   6.061289   8.832793
    41  H    9.779920   8.727749   7.106184   4.968583   9.601127
    42  H   10.701488   9.044895   8.171913   5.859938   9.327504
    43  H    7.315740   5.438549   5.138382   3.065958   5.922146
    44  H    9.852459   8.066123   7.542208   5.027602   9.901283
    45  H    8.517640   6.222030   6.740712   4.330728   8.993356
    46  O    6.401996   2.872267   6.025380   4.797588   6.657475
    47  H    6.015446   2.809293   5.912884   4.958543   7.282869
    48  H    7.176638   3.463552   6.930681   5.696970   6.676092
    49  Mn   6.268890   3.217927   5.055067   3.250175   6.046589
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769794   0.000000
    33  H    2.498993   3.100271   0.000000
    34  H    2.501747   2.556378   1.756770   0.000000
    35  H    4.722837   4.508089   2.855215   3.946400   0.000000
    36  H    4.311010   3.038208   3.833348   2.732200   4.219931
    37  H    6.376589   5.036728   5.404147   4.911282   4.248884
    38  H    8.424735   6.727491   8.512252   8.039524   7.326361
    39  H    9.026378   7.458545   9.061408   8.911207   7.501906
    40  H   10.018532   8.333842  10.197100   9.781181   8.874812
    41  H   10.947340   9.370560  10.563924  10.361988   8.681393
    42  H   10.461747   8.805959  10.101451   9.631155   8.530590
    43  H    7.337302   5.919388   6.800217   6.801653   4.964281
    44  H   11.154388   9.723693  10.160946   9.989321   8.049932
    45  H   10.239072   9.095466   8.764961   8.864046   6.401199
    46  O    7.781927   7.336807   5.693399   6.456813   3.151185
    47  H    8.451671   8.111210   6.332028   7.250377   3.747592
    48  H    7.603888   7.253839   5.365031   6.048988   3.187635
    49  Mn   7.377177   6.522562   5.788801   6.274370   3.192202
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562385   0.000000
    38  H    5.626480   4.317556   0.000000
    39  H    6.761418   5.288327   1.783164   0.000000
    40  H    7.391859   5.985153   1.767830   1.767305   0.000000
    41  H    7.964220   5.885497   3.093558   2.537114   2.488052
    42  H    7.038067   5.042229   2.535540   3.093789   2.488806
    43  H    4.791027   3.013398   2.762343   2.718762   4.044828
    44  H    7.639629   5.133102   4.728155   4.755346   4.991533
    45  H    6.966124   4.463539   5.971770   5.987579   6.766828
    46  O    5.943648   4.641574   7.897338   7.927451   9.228622
    47  H    6.887540   5.581875   8.623210   8.498628   9.865214
    48  H    5.720205   4.674089   8.327688   8.535754   9.752199
    49  Mn   5.062182   3.272257   5.900106   5.887795   7.192898
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759717   0.000000
    43  H    3.815558   3.845071   0.000000
    44  H    2.898834   2.855345   4.226106   0.000000
    45  H    4.949824   4.930615   4.251243   2.554744   0.000000
    46  O    8.187153   8.157168   5.298574   6.650877   4.346495
    47  H    8.688729   8.807859   5.958256   7.120285   4.736691
    48  H    8.806740   8.606676   5.849355   7.164091   4.852215
    49  Mn   6.247169   6.257400   3.272589   5.091778   3.269449
                   46         47         48         49
    46  O    0.000000
    47  H    0.977976   0.000000
    48  H    0.978139   1.615386   0.000000
    49  Mn   2.044454   2.725330   2.710722   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351989   -2.779515   -2.120449
      2          6           0        3.900433   -3.265900   -0.715543
      3          6           0        2.554128   -2.731134   -0.314637
      4          6           0        2.185358   -1.702721    0.535373
      5          7           0        1.343673   -3.208503   -0.841650
      6          6           0        0.304871   -2.489098   -0.327892
      7          7           0        0.783432   -1.554923    0.521099
      8          6           0        2.889434    4.061427   -2.034978
      9          6           0        2.664418    4.163793   -0.501079
     10          6           0        1.557623    3.270938   -0.013949
     11          6           0        1.574722    1.999954    0.534252
     12          7           0        0.196100    3.596578   -0.116450
     13          6           0       -0.559608    2.559546    0.347310
     14          7           0        0.253977    1.561172    0.754037
     15          6           0       -4.262351    0.044830   -3.091837
     16          6           0       -4.899523   -0.407908   -1.761772
     17          6           0       -3.920835   -0.461359   -0.618666
     18          6           0       -2.558847   -0.214223   -0.539590
     19          7           0       -4.297104   -0.811012    0.688532
     20          6           0       -3.204243   -0.773104    1.504095
     21          7           0       -2.117072   -0.410090    0.787359
     22          1           0        5.342847   -3.184708   -2.350664
     23          1           0        4.414151   -1.685812   -2.159994
     24          1           0        3.665828   -3.113347   -2.908989
     25          1           0        4.635240   -2.948553    0.032487
     26          1           0        3.888469   -4.364120   -0.691764
     27          1           0        2.826048   -1.074669    1.131916
     28          1           0        1.256184   -3.979024   -1.495981
     29          1           0       -0.732285   -2.654461   -0.568829
     30          1           0        3.148720    3.037746   -2.329143
     31          1           0        3.712350    4.719471   -2.333303
     32          1           0        1.998664    4.365808   -2.598582
     33          1           0        3.587917    3.888628    0.020244
     34          1           0        2.452649    5.206238   -0.227370
     35          1           0        2.430383    1.384106    0.754914
     36          1           0       -0.168325    4.474354   -0.471828
     37          1           0       -1.636729    2.555133    0.380344
     38          1           0       -3.843424    1.055775   -3.014317
     39          1           0       -3.468924   -0.641342   -3.413337
     40          1           0       -5.021865    0.061817   -3.879503
     41          1           0       -5.353779   -1.400725   -1.894256
     42          1           0       -5.721469    0.274505   -1.500538
     43          1           0       -1.885104    0.083777   -1.325902
     44          1           0       -5.238638   -1.052344    0.981263
     45          1           0       -3.229728   -1.000192    2.558691
     46          8           0        0.988736   -0.116849    3.121083
     47          1           0        1.401595   -0.894621    3.546589
     48          1           0        1.189161    0.705422    3.611446
     49         25           0       -0.246652   -0.189991    1.493737
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2065143      0.1614828      0.1235577
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.0908075271 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52100.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000054    0.000034    0.000044 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9859 S= 0.6117
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850468     A.U. after   40 cycles
            NFock= 40  Conv=0.66D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9865 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9865,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52100.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005728   -0.000007004    0.000012821
      3        6           0.000007247   -0.000023343   -0.000054460
      4        6          -0.000027602    0.000013518    0.000009422
      5        7           0.000001683    0.000037794    0.000036825
      6        6          -0.000018759   -0.000050847   -0.000072873
      7        7           0.000016103    0.000093545    0.000063322
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005463    0.000014745    0.000000946
     10        6          -0.000015162   -0.000008333   -0.000032948
     11        6          -0.000015911    0.000000351    0.000026770
     12        7           0.000001440   -0.000010176    0.000020994
     13        6          -0.000012348    0.000011029   -0.000052589
     14        7           0.000021756   -0.000044541    0.000017671
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000018317    0.000009454    0.000001500
     17        6           0.000072480    0.000022450   -0.000063462
     18        6          -0.000042664   -0.000065165    0.000008500
     19        7          -0.000031220   -0.000008325    0.000048824
     20        6           0.000014737    0.000000307   -0.000021948
     21        7          -0.000018940    0.000081599    0.000026973
     22        1           0.000000552   -0.000000458   -0.000002012
     23        1          -0.000000182    0.000002066    0.000002446
     24        1          -0.000001870    0.000001998    0.000000942
     25        1          -0.000003004   -0.000000787   -0.000000273
     26        1           0.000000772    0.000000094   -0.000001704
     27        1           0.000005505   -0.000009344    0.000002701
     28        1          -0.000002601    0.000004778    0.000010082
     29        1           0.000000700    0.000002983    0.000007548
     30        1           0.000000576    0.000000306   -0.000000988
     31        1           0.000001620    0.000000357   -0.000000909
     32        1          -0.000000813    0.000000364    0.000002577
     33        1          -0.000003366   -0.000002373    0.000005627
     34        1          -0.000001686   -0.000002346   -0.000003910
     35        1           0.000000956    0.000014304   -0.000006138
     36        1          -0.000001523    0.000000621    0.000002156
     37        1           0.000000035   -0.000000542    0.000010554
     38        1           0.000001221   -0.000000387   -0.000000674
     39        1           0.000002132   -0.000000729    0.000001124
     40        1           0.000001048   -0.000001613   -0.000000915
     41        1          -0.000001970    0.000000300    0.000003210
     42        1           0.000004542   -0.000004151    0.000002641
     43        1           0.000004499    0.000000121    0.000001754
     44        1           0.000001228   -0.000004453   -0.000005066
     45        1           0.000002145    0.000000872    0.000000778
     46        8           0.000000516    0.000123857   -0.000062391
     47        1          -0.000002130   -0.000009169    0.000013171
     48        1          -0.000005548   -0.000089098    0.000057446
     49       25           0.000056188   -0.000093169   -0.000016926
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000123857 RMS     0.000027345

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000102522 RMS     0.000011640
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19
 DE= -7.69D-07 DEPred=-8.57D-07 R= 8.97D-01
 Trust test= 8.97D-01 RLast= 1.41D-02 DXMaxT set to 1.43D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00074   0.00229   0.00230   0.00230   0.00244
     Eigenvalues ---    0.00442   0.00733   0.00914   0.01108   0.01226
     Eigenvalues ---    0.01441   0.01529   0.01623   0.01820   0.01844
     Eigenvalues ---    0.01894   0.01906   0.01913   0.01946   0.01950
     Eigenvalues ---    0.02090   0.02126   0.02214   0.02267   0.02273
     Eigenvalues ---    0.02542   0.02891   0.03069   0.03777   0.03999
     Eigenvalues ---    0.04027   0.04049   0.04112   0.04321   0.04718
     Eigenvalues ---    0.04853   0.05301   0.05325   0.05341   0.05352
     Eigenvalues ---    0.05368   0.05404   0.05560   0.05562   0.05571
     Eigenvalues ---    0.08414   0.09425   0.09460   0.09484   0.09763
     Eigenvalues ---    0.10509   0.12827   0.12883   0.12971   0.13014
     Eigenvalues ---    0.14608   0.15555   0.15913   0.15979   0.15995
     Eigenvalues ---    0.15997   0.15999   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16005   0.16011   0.16023   0.16029
     Eigenvalues ---    0.16094   0.16131   0.17936   0.20230   0.22094
     Eigenvalues ---    0.22353   0.22741   0.22789   0.23146   0.23474
     Eigenvalues ---    0.23564   0.23584   0.24052   0.24731   0.24926
     Eigenvalues ---    0.25836   0.27323   0.27336   0.28186   0.31735
     Eigenvalues ---    0.31917   0.32006   0.33738   0.33749   0.33873
     Eigenvalues ---    0.33880   0.33965   0.33973   0.33979   0.33992
     Eigenvalues ---    0.34071   0.34124   0.34192   0.34200   0.34247
     Eigenvalues ---    0.34271   0.34331   0.36159   0.36218   0.36340
     Eigenvalues ---    0.36346   0.36375   0.36447   0.38871   0.39396
     Eigenvalues ---    0.39977   0.42728   0.42887   0.43148   0.45015
     Eigenvalues ---    0.45116   0.45147   0.45155   0.45275   0.45835
     Eigenvalues ---    0.50267   0.50531   0.51206   0.51567   0.53301
     Eigenvalues ---    0.53444   0.53521   0.577501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.12372827D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.93388    0.25094   -0.30636    0.00935    0.11219
 Iteration  1 RMS(Cart)=  0.00103310 RMS(Int)=  0.00000110
 Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000103
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00001   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00001   0.00000   0.00000   0.00000   3.28790
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   A44        2.23435  -0.00001   0.00010  -0.00007   0.00003   2.23438
   A45        2.13490   0.00001  -0.00007   0.00005  -0.00003   2.13487
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   A47        2.18295  -0.00001  -0.00002   0.00001  -0.00001   2.18294
   A48        2.18662   0.00000   0.00001   0.00002   0.00003   2.18664
   A49        1.90769   0.00001  -0.00002   0.00006   0.00004   1.90773
   A50        2.17383  -0.00001  -0.00001  -0.00004  -0.00005   2.17377
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   A52        1.86240  -0.00001   0.00003  -0.00007  -0.00004   1.86236
   A53        2.18320   0.00001  -0.00010   0.00011   0.00001   2.18321
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   A57        1.91607   0.00000  -0.00001  -0.00002  -0.00003   1.91604
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   A65        1.90441   0.00000   0.00004   0.00003   0.00006   1.90448
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   A68        2.14274   0.00003   0.00017   0.00005   0.00021   2.14295
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   D83       -1.06366   0.00000  -0.00002   0.00007   0.00005  -1.06361
   D84        3.08970   0.00000  -0.00004   0.00009   0.00005   3.08975
   D85        1.06542   0.00000  -0.00003   0.00013   0.00010   1.06552
   D86        1.06236   0.00000  -0.00001   0.00009   0.00008   1.06244
   D87       -1.06747   0.00000  -0.00003   0.00011   0.00009  -1.06738
   D88       -3.09175   0.00000  -0.00001   0.00015   0.00014  -3.09161
   D89        3.14056   0.00000   0.00001   0.00005   0.00006   3.14061
   D90        1.01073   0.00000  -0.00001   0.00007   0.00006   1.01079
   D91       -1.01355   0.00000   0.00000   0.00011   0.00011  -1.01344
   D92       -0.03147   0.00000   0.00108  -0.00140  -0.00031  -0.03178
   D93        3.10908   0.00001   0.00105  -0.00108  -0.00002   3.10905
   D94        2.10060  -0.00001   0.00108  -0.00144  -0.00035   2.10025
   D95       -1.04205   0.00000   0.00105  -0.00112  -0.00006  -1.04211
   D96       -2.16285  -0.00001   0.00112  -0.00145  -0.00033  -2.16318
   D97        0.97769   0.00000   0.00109  -0.00113  -0.00004   0.97765
   D98        3.14106  -0.00001  -0.00019   0.00003  -0.00016   3.14090
   D99        0.00022   0.00000   0.00007   0.00021   0.00028   0.00050
   D100       0.00038  -0.00002  -0.00016  -0.00025  -0.00041  -0.00003
   D101      -3.14046   0.00000   0.00009  -0.00006   0.00003  -3.14043
   D102       3.14153   0.00000   0.00015  -0.00002   0.00013  -3.14153
   D103      -0.00274   0.00000   0.00006  -0.00009  -0.00004  -0.00278
   D104      -0.00087   0.00001   0.00012   0.00023   0.00035  -0.00052
   D105       3.13805   0.00001   0.00003   0.00015   0.00018   3.13823
   D106       0.00024   0.00001   0.00015   0.00018   0.00033   0.00057
   D107      -3.13708   0.00000  -0.00017   0.00003  -0.00014  -3.13722
   D108       3.14114   0.00000  -0.00009   0.00001  -0.00008   3.14106
   D109       0.00382  -0.00001  -0.00041  -0.00014  -0.00055   0.00327
   D110       0.00106   0.00000  -0.00003  -0.00012  -0.00015   0.00091
   D111       3.14012   0.00000  -0.00006  -0.00007  -0.00014   3.13999
   D112      -3.13785   0.00000   0.00006  -0.00004   0.00001  -3.13784
   D113       0.00121   0.00000   0.00003   0.00000   0.00003   0.00124
   D114      -0.00079  -0.00001  -0.00007  -0.00003  -0.00011  -0.00090
   D115       3.13659   0.00000   0.00024   0.00012   0.00036   3.13695
   D116      -3.13978  -0.00001  -0.00004  -0.00008  -0.00012  -3.13990
   D117      -0.00240   0.00000   0.00028   0.00007   0.00034  -0.00205
   D118      -1.10335   0.00003   0.00042   0.00111   0.00153  -1.10182
   D119       0.84041   0.00002   0.00022   0.00093   0.00116   0.84157
   D120       2.98647   0.00000  -0.00009   0.00047   0.00037   2.98685
   D121       2.04331   0.00002   0.00004   0.00093   0.00097   2.04429
   D122      -2.29611   0.00000  -0.00015   0.00075   0.00060  -2.29551
   D123      -0.15005  -0.00001  -0.00047   0.00029  -0.00019  -0.15023
   D124      -0.71405  -0.00002  -0.00193   0.00033  -0.00159  -0.71564
   D125      -2.60419   0.00001  -0.00169   0.00059  -0.00110  -2.60528
   D126       1.51133   0.00002  -0.00136   0.00100  -0.00036   1.51097
   D127       2.50688  -0.00004  -0.00119  -0.00120  -0.00239   2.50449
   D128       0.61674   0.00000  -0.00095  -0.00094  -0.00189   0.61485
   D129      -1.55093   0.00000  -0.00063  -0.00053  -0.00115  -1.55209
         Item               Value     Threshold  Converged?
 Maximum Force            0.000103     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.005313     0.001800     NO 
 RMS     Displacement     0.001033     0.001200     YES
 Predicted change in Energy=-2.617970D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.963000   -3.332277    0.335852
      3          6           0       -2.612329   -2.760724    0.006811
      4          6           0       -2.230179   -1.694770   -0.789342
      5          7           0       -1.414266   -3.238004    0.561483
      6          6           0       -0.369788   -2.482988    0.114729
      7          7           0       -0.832588   -1.524840   -0.716081
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.852271    4.118137    0.447977
     10          6           0       -1.712325    3.262958   -0.030241
     11          6           0       -1.686100    2.013525   -0.625600
     12          7           0       -0.361659    3.607109    0.135693
     13          6           0        0.429344    2.601247   -0.337770
     14          7           0       -0.350372    1.605516   -0.811712
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740451   -0.373436    1.821646
     17          6           0        3.806295   -0.398872    0.640942
     18          6           0        2.443827   -0.171963    0.519969
     19          7           0        4.237151   -0.691093   -0.663436
     20          6           0        3.174869   -0.639659   -1.517748
     21          7           0        2.055352   -0.323106   -0.829275
     22          1           0       -5.466699   -3.337231    1.916847
     23          1           0       -4.558236   -1.817208    1.818177
     24          1           0       -3.813251   -3.259980    2.540822
     25          1           0       -4.674864   -2.998545   -0.427086
     26          1           0       -3.930690   -4.428442    0.271221
     27          1           0       -2.858965   -1.055065   -1.386143
     28          1           0       -1.337835   -4.031238    1.189535
     29          1           0        0.660356   -2.640525    0.388732
     30          1           0       -3.382291    2.916280    2.214049
     31          1           0       -3.976343    4.586895    2.259255
     32          1           0       -2.267309    4.252559    2.574801
     33          1           0       -3.750960    3.847177   -0.117071
     34          1           0       -2.649683    5.173533    0.220933
     35          1           0       -2.521687    1.392355   -0.901339
     36          1           0       -0.026610    4.476680    0.537164
     37          1           0        1.506851    2.616067   -0.330204
     38          1           0        3.611712    1.022608    3.087991
     39          1           0        3.253633   -0.694785    3.407491
     40          1           0        4.774960    0.015787    3.958853
     41          1           0        5.207432   -1.362893    1.933387
     42          1           0        5.559054    0.332254    1.618148
     43          1           0        1.736046    0.083860    1.291081
     44          1           0        5.193148   -0.905040   -0.929376
     45          1           0        3.243701   -0.824980   -2.578552
     46          8           0       -0.966336    0.007821   -3.266457
     47          1           0       -1.348383   -0.759773   -3.736843
     48          1           0       -1.164213    0.845101   -3.731670
     49         25           0        0.208929   -0.107550   -1.597164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553767   0.000000
     3  C    2.548644   1.503082   0.000000
     4  C    3.592763   2.636316   1.384252   0.000000
     5  N    3.296606   2.560438   1.403856   2.207263   0.000000
     6  C    4.435789   3.698832   2.262249   2.213523   1.364028
     7  N    4.605695   3.764687   2.284175   1.409789   2.214824
     8  C    6.996060   7.513456   7.014883   6.350377   7.527119
     9  C    7.325427   7.533589   6.897167   5.975604   7.496235
    10  C    6.988633   6.978301   6.090658   5.042169   6.534636
    11  C    6.131138   5.889505   4.904212   3.751571   5.390882
    12  N    7.869850   7.820793   6.755103   5.697102   6.938648
    13  C    7.662733   7.413040   6.174240   5.072745   6.189055
    14  N    6.625115   6.224933   4.985025   3.798165   5.145601
    15  C    9.117422   9.123343   7.866328   7.601243   6.860638
    16  C    9.558102   9.311949   7.940790   7.559951   6.904658
    17  C    8.722662   8.310228   6.868711   6.337514   5.943167
    18  C    7.539554   7.146253   5.703484   5.087197   4.928206
    19  N    9.305607   8.672769   7.186653   6.545959   6.318678
    20  C    8.618558   7.850809   6.349398   5.555032   5.668753
    21  N    7.478523   6.828850   5.331816   4.499870   4.740156
    22  H    1.094978   2.181897   3.482531   4.527272   4.274233
    23  H    1.096186   2.201596   2.820961   3.497712   3.671851
    24  H    1.097294   2.211230   2.848277   4.005744   3.110208
    25  H    2.178045   1.095537   2.121055   2.794198   3.415568
    26  H    2.183337   1.098543   2.142259   3.389615   2.798890
    27  H    3.976901   3.061023   2.215947   1.077388   3.262763
    28  H    3.377761   2.847598   2.153458   3.189250   1.014649
    29  H    5.317090   4.675119   3.297086   3.261519   2.165843
    30  H    5.944339   6.550520   6.139472   5.622233   6.669281
    31  H    7.528861   8.149413   7.805225   7.197384   8.406884
    32  H    7.539083   8.088139   7.476613   6.832975   7.803182
    33  H    7.042568   7.196851   6.706428   5.786009   7.491352
    34  H    8.422713   8.607370   7.937233   6.954870   8.508594
    35  H    5.411170   5.092169   4.252178   3.102880   4.980608
    36  H    8.704155   8.747314   7.703715   6.685965   7.838528
    37  H    8.401197   8.108372   6.781674   5.723593   6.602891
    38  H    9.091859   9.160544   7.908600   7.519677   7.056664
    39  H    8.210521   8.274728   7.088176   6.977505   6.029677
    40  H    9.951672  10.034322   8.826080   8.633848   7.774046
    41  H    9.807024   9.514590   8.174001   7.927261   7.017482
    42  H   10.545048  10.283122   8.884505   8.401012   7.905092
    43  H    6.908668   6.712793   5.352511   4.818986   4.635898
    44  H   10.228038   9.556534   8.077467   7.466530   7.164028
    45  H    9.086691   8.168038   6.687622   5.824189   6.113850
    46  O    6.773090   5.754380   4.592213   3.260708   5.038764
    47  H    6.662160   5.480954   4.429031   3.215517   4.962014
    48  H    7.415019   6.467491   5.392147   4.030450   5.930045
    49  Mn   6.396635   5.616085   4.191845   3.020115   4.134520
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349990   0.000000
     8  C    7.245702   6.519923   0.000000
     9  C    7.060355   6.105517   1.553700   0.000000
    10  C    5.902483   4.916027   2.546182   1.503164   0.000000
    11  C    4.743352   3.640975   3.546932   2.634751   1.384277
    12  N    6.090138   5.223428   3.338732   2.561605   1.403664
    13  C    5.166509   4.331303   4.452392   3.699641   2.262560
    14  N    4.192199   3.168723   4.579922   3.762921   2.283139
    15  C    5.908883   6.408278   8.270311   8.465729   7.332357
    16  C    5.786045   6.230935   8.984176   8.928080   7.634865
    17  C    4.696819   4.962716   8.297049   8.048422   6.656925
    18  C    3.663535   3.754064   7.085518   6.816068   5.419872
    19  N    5.004030   5.138109   9.099282   8.638508   7.171591
    20  C    4.315952   4.181618   8.545233   7.926356   6.428667
    21  N    3.381943   3.130044   7.281565   6.740977   5.262480
    22  H    5.473194   5.629569   7.656808   8.035877   7.838939
    23  H    4.570349   4.515351   5.947401   6.325827   6.109333
    24  H    4.283349   4.743677   7.269297   7.729171   7.319356
    25  H    4.369558   4.125337   7.514168   7.398293   6.938338
    26  H    4.060702   4.359346   8.590172   8.616161   8.010596
    27  H    3.238453   2.185377   6.034729   5.488721   4.668894
    28  H    2.118821   3.188836   8.221552   8.322003   7.404957
    29  H    1.077540   2.166621   7.769393   7.617189   6.376226
    30  H    6.529503   5.900016   1.096218   2.200998   2.818832
    31  H    8.221281   7.489267   1.095079   2.182659   3.481433
    32  H    7.417555   6.801960   1.097165   2.209894   2.841401
    33  H    7.180323   6.142823   2.177542   1.095600   2.122471
    34  H    7.989462   7.003430   2.183777   1.098386   2.142901
    35  H    4.547675   3.376005   3.894520   3.059383   2.216536
    36  H    6.980917   6.183726   3.457953   2.849713   2.153301
    37  H    5.451614   4.771686   5.346318   4.675866   3.297202
    38  H    6.081269   6.380616   7.437616   7.637738   6.564138
    39  H    5.212402   5.864302   8.028403   8.318954   7.220974
    40  H    6.891270   7.461443   9.054605   9.345061   8.279001
    41  H    5.972229   6.597557   9.889836   9.859359   8.552039
    42  H    6.733278   7.053405   9.421438   9.297989   8.011190
    43  H    3.522364   3.635175   6.255385   6.167566   4.872763
    44  H    5.875911   6.061282  10.064932   9.584266   8.115799
    45  H    4.802089   4.535939   9.173382   8.411608   6.911390
    46  O    4.241747   2.978483   6.903546   5.852219   4.650323
    47  H    4.331481   3.158541   7.612111   6.600636   5.482126
    48  H    5.148016   3.849724   6.783788   5.570615   4.455001
    49  Mn   2.984660   1.967175   6.353328   5.604461   4.184112
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207537   0.000000
    13  C    2.214354   1.364408   0.000000
    14  N    1.408998   2.214516   1.350578   0.000000
    15  C    7.144483   6.431210   5.645688   6.122865   0.000000
    16  C    7.279227   6.687204   5.665462   6.063605   1.542747
    17  C    6.131084   5.803016   4.621947   4.837939   2.547409
    18  C    4.810923   4.722266   3.533348   3.569363   3.079161
    19  N    6.511627   6.345250   5.044299   5.132423   3.876192
    20  C    5.609308   5.768530   4.408371   4.238706   4.786437
    21  N    4.415856   4.713777   3.381911   3.083407   4.455874
    22  H    7.027628   8.801011   8.666726   7.619224  10.160682
    23  H    5.375475   7.061531   7.003343   6.028057   8.896490
    24  H    6.508521   8.053262   7.787161   6.848654   8.536018
    25  H    5.838918   7.909179   7.577505   6.328233   9.893725
    26  H    6.880509   8.793544   8.294413   7.099300   9.572321
    27  H    3.371984   5.503488   5.027989   3.701580   8.326828
    28  H    6.321010   7.772249   7.031745   6.062431   7.013141
    29  H    5.309887   6.335730   5.296919   4.526754   5.109470
    30  H    3.428650   3.731089   4.597780   4.479494   8.027939
    31  H    4.493310   4.305280   5.486110   5.609556   9.274891
    32  H    3.948879   3.161859   4.299050   4.706374   7.623763
    33  H    2.807940   3.407181   4.367606   4.131775   9.278476
    34  H    3.410390   2.774167   4.050828   4.368516   8.942105
    35  H    1.077075   3.262865   3.238459   2.183593   7.834547
    36  H    3.189524   1.014687   2.119116   3.188711   6.577726
    37  H    3.262706   2.165768   1.077635   2.168488   5.026474
    38  H    6.545188   5.584208   4.935119   5.589775   1.097051
    39  H    6.928328   6.502406   5.733011   6.006823   1.097139
    40  H    8.170279   7.341593   6.635507   7.180150   1.094332
    41  H    8.091316   7.677721   6.610801   6.872861   2.171402
    42  H    7.768741   6.926557   5.940360   6.515117   2.171182
    43  H    4.371310   4.260114   3.270759   3.330213   2.961169
    44  H    7.478927   7.235312   5.944567   6.086653   4.329938
    45  H    6.014488   6.325279   4.967972   4.684698   5.838283
    46  O    3.393381   4.989503   4.153431   2.992960   8.136371
    47  H    4.181515   5.919444   5.100046   3.891915   8.776665
    48  H    3.359353   4.819676   4.140293   3.125175   8.665412
    49  Mn   3.005667   4.138485   2.995370   1.965795   6.099552
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505774   0.000000
    18  C    2.647534   1.386521   0.000000
    19  N    2.555356   1.404432   2.210419   0.000000
    20  C    3.697766   2.261995   2.214826   1.364162   0.000000
    21  N    3.773549   2.287592   1.412167   2.218821   1.351858
    22  H   10.629161   9.810723   8.634038  10.383863   9.682460
    23  H    9.410105   8.565217   7.308972   9.207897   8.503878
    24  H    9.056223   8.357808   7.264346   9.037445   8.495404
    25  H   10.029763   8.934709   7.717658   9.208920   8.268748
    26  H    9.697194   8.731269   7.669026   9.030780   8.248894
    27  H    8.276814   6.997524   5.703747   7.142104   6.049548
    28  H    7.122123   6.321163   5.444566   6.757998   6.260726
    29  H    4.882634   3.871117   3.048245   4.207233   3.736430
    30  H    8.772408   8.070977   6.808142   8.907803   8.340705
    31  H   10.038868   9.383297   8.178657  10.191210   9.629250
    32  H    8.430644   7.890772   6.781852   8.788279   8.384513
    33  H    9.678649   8.701472   7.411794   9.203495   8.370227
    34  H    9.377911   8.538604   7.389695   9.088698   8.410804
    35  H    7.954327   6.755034   5.396623   7.076669   6.079457
    36  H    6.920866   6.202656   5.264336   6.806392   6.375662
    37  H    4.901403   3.914131   3.061671   4.301498   3.846076
    38  H    2.196957   2.836638   3.063608   4.171468   4.915974
    39  H    2.197453   2.836687   3.044161   4.188051   4.926178
    40  H    2.172635   3.481205   4.158768   4.706853   5.743088
    41  H    1.099811   2.136103   3.324693   2.852411   4.069978
    42  H    1.099782   2.135801   3.341388   2.828479   4.057438
    43  H    3.084974   2.222980   1.077503   3.267447   3.237779
    44  H    2.838249   2.155334   3.193238   1.015100   2.118976
    45  H    4.669678   3.295940   3.266047   2.161606   1.079067
    46  O    7.655166   6.181519   5.098878   5.860075   4.541673
    47  H    8.253481   6.772441   5.731215   6.375636   5.039704
    48  H    8.196902   6.735959   5.668228   6.399116   5.092504
    49  Mn   5.682750   4.246767   3.079151   4.175996   3.014340
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556131   0.000000
    23  H    7.278797   1.773559   0.000000
    24  H    7.377213   1.768955   1.777303   0.000000
    25  H    7.253656   2.497145   2.539757   3.101483   0.000000
    26  H    7.341496   2.501629   3.099262   2.555422   1.756711
    27  H    4.999637   4.787306   3.706218   4.603625   2.827436
    28  H    5.416600   4.249488   3.958296   2.923782   3.849115
    29  H    2.966477   6.353057   5.473104   5.002836   5.409095
    30  H    7.023062   6.598446   4.893411   6.199894   6.605414
    31  H    8.368301   8.070327   6.445594   7.853618   8.077329
    32  H    7.156104   8.262803   6.531684   7.670028   8.208907
    33  H    7.184132   7.661352   6.040045   7.588146   6.914740
    34  H    7.311178   9.123859   7.420527   8.823826   8.444178
    35  H    4.888485   6.243737   4.673820   5.929657   4.913359
    36  H    5.407372   9.620566   7.860640   8.843596   8.855226
    37  H    3.031281   9.440412   7.813754   8.430551   8.351458
    38  H    4.424723  10.138901   8.742142   8.588948   9.858640
    39  H    4.418621   9.233024   8.050531   7.567839   9.103425
    40  H    5.516999  10.968322   9.749406   9.300475  10.845360
    41  H    4.318457  10.855200   9.776909   9.238000  10.291111
    42  H    4.323807  11.624181  10.345036  10.079464  10.954921
    43  H    2.182541   7.998436   6.596202   6.598319   7.317997
    44  H    3.192872  11.298180  10.172049   9.934950  10.100134
    45  H    2.173482  10.118848   9.010326   9.051949   8.488631
    46  O    3.896148   7.636051   6.487371   7.246236   5.554588
    47  H    4.497782   7.454397   6.502275   7.192752   5.199238
    48  H    4.489343   8.240694   7.029089   7.950676   6.165920
    49  Mn   2.011317   7.415650   6.108465   6.575612   5.794684
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908340   0.000000
    28  H    2.779203   4.219664   0.000000
    29  H    4.928301   4.248468   2.562837   0.000000
    30  H    7.617103   5.385799   7.314195   7.110053   0.000000
    31  H    9.232045   6.809491   9.076246   8.788255   1.773667
    32  H    9.134171   6.649060   8.450099   7.801584   1.777349
    33  H    8.286673   5.141807   8.342651   7.861668   2.537047
    34  H    9.687178   6.435986   9.348099   8.487874   3.099099
    35  H    6.102611   2.517669   5.932001   5.296585   3.573322
    36  H    9.726960   6.505501   8.633051   7.151822   4.062928
    37  H    8.919286   5.801083   7.388404   5.372633   5.519697
    38  H    9.722961   8.136600   7.324173   5.423564   7.298345
    39  H    8.682792   7.776412   6.093671   4.429887   7.648502
    40  H   10.446920   9.380432   7.836695   6.060670   8.831644
    41  H    9.780882   8.728162   7.107313   4.969327   9.600700
    42  H   10.702041   9.045080   8.172567   5.860557   9.326304
    43  H    7.315249   5.438640   5.137420   3.064901   5.922149
    44  H    9.853944   8.066453   7.544311   5.029466   9.900594
    45  H    8.519274   6.222324   6.743074   4.332973   8.992765
    46  O    6.401796   2.871820   6.025602   4.797945   6.658222
    47  H    6.015981   2.809777   5.913696   4.959096   7.284454
    48  H    7.175430   3.461837   6.930158   5.697048   6.675420
    49  Mn   6.268765   3.217808   5.055047   3.250159   6.046963
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769788   0.000000
    33  H    2.498980   3.100279   0.000000
    34  H    2.501784   2.556383   1.756780   0.000000
    35  H    4.723395   4.508771   2.855230   3.946287   0.000000
    36  H    4.310236   3.036926   3.833415   2.732420   4.219924
    37  H    6.376117   5.036014   5.404223   4.911330   4.248857
    38  H    8.424341   6.727468   8.512317   8.040850   7.325985
    39  H    9.027023   7.459918   9.061803   8.912937   7.501766
    40  H   10.018431   8.334229  10.197255   9.782622   8.874540
    41  H   10.947506   9.371044  10.564185  10.362993   8.681380
    42  H   10.461204   8.805449  10.101586   9.631903   8.530535
    43  H    7.337988   5.920544   6.800932   6.803279   4.964591
    44  H   11.153845   9.723090  10.160731   9.989107   8.049689
    45  H   10.238252   9.094486   8.764315   8.862914   6.400728
    46  O    7.782130   7.336936   5.693279   6.456015   3.151165
    47  H    8.452586   8.112012   6.332386   7.249930   3.748117
    48  H    7.602649   7.252528   5.363679   6.046902   3.186377
    49  Mn   7.377417   6.522852   5.788892   6.274311   3.192203
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562365   0.000000
    38  H    5.628030   4.318982   0.000000
    39  H    6.763344   5.289929   1.783183   0.000000
    40  H    7.393415   5.986485   1.767833   1.767299   0.000000
    41  H    7.965253   5.886448   3.093550   2.537062   2.488032
    42  H    7.038781   5.043038   2.535581   3.093788   2.488746
    43  H    4.792934   3.015488   2.761930   2.718189   4.044334
    44  H    7.639340   5.132834   4.728213   4.755454   4.991752
    45  H    6.964928   4.462345   5.971492   5.987467   6.766779
    46  O    5.943175   4.641248   7.897299   7.927382   9.228632
    47  H    6.887282   5.581563   8.623096   8.498488   9.865118
    48  H    5.718868   4.673422   8.327589   8.535586   9.752214
    49  Mn   5.062214   3.272290   5.899735   5.887414   7.192578
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759699   0.000000
    43  H    3.815256   3.845005   0.000000
    44  H    2.899181   2.855637   4.226098   0.000000
    45  H    4.950069   4.930755   4.251243   2.554708   0.000000
    46  O    8.187347   8.157533   5.299038   6.650902   4.346399
    47  H    8.688727   8.808016   5.958644   7.120014   4.736362
    48  H    8.807155   8.607316   5.849702   7.164627   4.852685
    49  Mn   6.247057   6.257436   3.272718   5.091598   3.269200
                   46         47         48         49
    46  O    0.000000
    47  H    0.977969   0.000000
    48  H    0.978068   1.615415   0.000000
    49  Mn   2.044773   2.725590   2.710937   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.352711   -2.779134   -2.119735
      2          6           0        3.900973   -3.265377   -0.714853
      3          6           0        2.554540   -2.730699   -0.314237
      4          6           0        2.185384   -1.702326    0.535660
      5          7           0        1.344324   -3.208092   -0.841764
      6          6           0        0.305274   -2.489074   -0.327994
      7          7           0        0.783426   -1.554673    0.520970
      8          6           0        2.888770    4.061526   -2.035439
      9          6           0        2.664905    4.163047   -0.501306
     10          6           0        1.558034    3.270379   -0.013987
     11          6           0        1.574828    1.999228    0.533842
     12          7           0        0.196600    3.596414   -0.116319
     13          6           0       -0.559336    2.559582    0.347525
     14          7           0        0.253963    1.560815    0.753810
     15          6           0       -4.262130    0.043321   -3.092174
     16          6           0       -4.899769   -0.408291   -1.761936
     17          6           0       -3.921309   -0.461357   -0.618627
     18          6           0       -2.559139   -0.214927   -0.539849
     19          7           0       -4.297651   -0.809914    0.688777
     20          6           0       -3.204785   -0.771655    1.504326
     21          7           0       -2.117459   -0.409627    0.787263
     22          1           0        5.343644   -3.184268   -2.349722
     23          1           0        4.414790   -1.685427   -2.159420
     24          1           0        3.666725   -3.113114   -2.908363
     25          1           0        4.635636   -2.947874    0.033253
     26          1           0        3.889092   -4.363596   -0.690925
     27          1           0        2.825741   -1.074361    1.132627
     28          1           0        1.257184   -3.978449   -1.496339
     29          1           0       -0.731783   -2.654537   -0.569300
     30          1           0        3.147328    3.037895   -2.330430
     31          1           0        3.711799    4.719339   -2.333942
     32          1           0        1.997753    4.366704   -2.598224
     33          1           0        3.588651    3.887128    0.019175
     34          1           0        2.453794    5.205412   -0.226792
     35          1           0        2.430314    1.383127    0.754414
     36          1           0       -0.167600    4.474328   -0.471587
     37          1           0       -1.636456    2.555493    0.380615
     38          1           0       -3.842780    1.054134   -3.015215
     39          1           0       -3.468965   -0.643422   -3.413091
     40          1           0       -5.021502    0.060135   -3.879978
     41          1           0       -5.354374   -1.401017   -1.893893
     42          1           0       -5.721535    0.274587   -1.501361
     43          1           0       -1.885332    0.082193   -1.326433
     44          1           0       -5.239266   -1.050667    0.981738
     45          1           0       -3.230379   -0.997825    2.559114
     46          8           0        0.988468   -0.116600    3.121213
     47          1           0        1.400564   -0.894372    3.547440
     48          1           0        1.190066    0.706034    3.610343
     49         25           0       -0.247079   -0.190188    1.493605
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2065487      0.1614604      0.1235579
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.0966531482 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000050    0.000027   -0.000011 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9865 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850508     A.U. after   30 cycles
            NFock= 30  Conv=0.96D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005301   -0.000001269    0.000001024
      3        6           0.000002752    0.000000348   -0.000024483
      4        6          -0.000022886    0.000010101   -0.000000310
      5        7           0.000003676    0.000012946   -0.000005784
      6        6           0.000005667   -0.000003293   -0.000001905
      7        7           0.000002355    0.000014325    0.000037732
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003426    0.000003807   -0.000000415
     10        6          -0.000018428   -0.000018631    0.000006189
     11        6          -0.000006561    0.000015465   -0.000000686
     12        7           0.000006505   -0.000008745   -0.000011069
     13        6           0.000005871    0.000001418   -0.000009541
     14        7          -0.000002463   -0.000016988    0.000002109
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000007220    0.000001572    0.000002026
     17        6           0.000010831   -0.000004967   -0.000012261
     18        6          -0.000012088   -0.000014443    0.000008650
     19        7          -0.000012177    0.000015759    0.000017709
     20        6           0.000003827   -0.000001459   -0.000013384
     21        7           0.000010962    0.000014827    0.000006547
     22        1          -0.000000505   -0.000001179   -0.000000300
     23        1           0.000000316   -0.000000558    0.000000888
     24        1          -0.000000786    0.000000052    0.000001603
     25        1          -0.000001719   -0.000000703   -0.000000321
     26        1           0.000000216    0.000000860   -0.000001166
     27        1          -0.000005338   -0.000004087    0.000005073
     28        1           0.000004144    0.000002127   -0.000000239
     29        1           0.000003072   -0.000000245    0.000004202
     30        1           0.000001191    0.000002856   -0.000001907
     31        1          -0.000000601    0.000002627    0.000000139
     32        1          -0.000000916    0.000001244    0.000001986
     33        1          -0.000003328   -0.000002313    0.000004294
     34        1          -0.000002325   -0.000001662   -0.000004465
     35        1          -0.000007287    0.000008122    0.000004224
     36        1           0.000000938    0.000000116   -0.000002933
     37        1           0.000002691   -0.000002261    0.000005712
     38        1           0.000000160   -0.000001649    0.000000173
     39        1           0.000000459   -0.000000158    0.000001143
     40        1           0.000000891   -0.000001150    0.000000894
     41        1          -0.000001018   -0.000001615    0.000001396
     42        1           0.000001748   -0.000001898   -0.000000781
     43        1           0.000002602    0.000003426    0.000002412
     44        1          -0.000001124   -0.000000620   -0.000003708
     45        1          -0.000000064   -0.000000847   -0.000000870
     46        8           0.000037826    0.000057339    0.000022873
     47        1          -0.000007741   -0.000000322    0.000001701
     48        1          -0.000009232   -0.000042062    0.000016742
     49       25           0.000006930   -0.000037358   -0.000057038
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000057339 RMS     0.000011530

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000044870 RMS     0.000006858
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20
 DE= -3.99D-07 DEPred=-2.62D-07 R= 1.53D+00
 Trust test= 1.53D+00 RLast= 5.60D-03 DXMaxT set to 1.43D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00083   0.00229   0.00230   0.00230   0.00244
     Eigenvalues ---    0.00446   0.00726   0.00938   0.01024   0.01219
     Eigenvalues ---    0.01339   0.01448   0.01600   0.01694   0.01839
     Eigenvalues ---    0.01886   0.01905   0.01913   0.01929   0.01967
     Eigenvalues ---    0.02068   0.02111   0.02206   0.02270   0.02273
     Eigenvalues ---    0.02485   0.02875   0.03011   0.03923   0.04000
     Eigenvalues ---    0.04102   0.04107   0.04353   0.04517   0.04648
     Eigenvalues ---    0.04837   0.05301   0.05325   0.05341   0.05348
     Eigenvalues ---    0.05358   0.05388   0.05560   0.05563   0.05570
     Eigenvalues ---    0.08194   0.09442   0.09467   0.09510   0.10210
     Eigenvalues ---    0.11674   0.12826   0.12882   0.12970   0.12990
     Eigenvalues ---    0.14559   0.15619   0.15930   0.15990   0.15996
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16009   0.16013   0.16030   0.16063
     Eigenvalues ---    0.16097   0.16302   0.17533   0.20261   0.22131
     Eigenvalues ---    0.22309   0.22748   0.22787   0.23164   0.23466
     Eigenvalues ---    0.23565   0.23600   0.24142   0.24731   0.24954
     Eigenvalues ---    0.26737   0.27326   0.27333   0.28188   0.31735
     Eigenvalues ---    0.31916   0.31999   0.33738   0.33750   0.33874
     Eigenvalues ---    0.33880   0.33965   0.33974   0.33979   0.33993
     Eigenvalues ---    0.34073   0.34133   0.34193   0.34199   0.34254
     Eigenvalues ---    0.34273   0.34332   0.36160   0.36223   0.36340
     Eigenvalues ---    0.36348   0.36374   0.36458   0.38815   0.39229
     Eigenvalues ---    0.39980   0.42716   0.42876   0.43149   0.44895
     Eigenvalues ---    0.45115   0.45147   0.45154   0.45263   0.46221
     Eigenvalues ---    0.50272   0.50554   0.51391   0.51560   0.53305
     Eigenvalues ---    0.53465   0.53601   0.562371000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-3.72011454D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41970   -0.30700   -0.18382    0.04067    0.03045
 Iteration  1 RMS(Cart)=  0.00110784 RMS(Int)=  0.00000048
 Iteration  2 RMS(Cart)=  0.00000080 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703  -0.00001   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93619   0.00000  -0.00001   0.00000  -0.00001   2.93618
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07359   0.00000   0.00000   0.00000   0.00000   2.07359
    R5        2.84041   0.00000   0.00001   0.00000   0.00001   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07595   0.00000   0.00000   0.00000   0.00000   2.07595
    R8        2.61586  -0.00002   0.00000  -0.00004  -0.00003   2.61582
    R9        2.65290   0.00001   0.00000   0.00002   0.00002   2.65292
   R10        2.66411   0.00002   0.00004   0.00002   0.00006   2.66417
   R11        2.03597   0.00000  -0.00001   0.00000  -0.00001   2.03596
   R12        2.57764  -0.00001  -0.00001  -0.00001  -0.00002   2.57762
   R13        1.91741   0.00000   0.00000  -0.00001   0.00000   1.91741
   R14        2.55111  -0.00001  -0.00001  -0.00001  -0.00002   2.55109
   R15        2.03626   0.00000   0.00000   0.00001   0.00001   2.03627
   R16        3.71742  -0.00001  -0.00009  -0.00004  -0.00013   3.71729
   R17        2.93607   0.00000   0.00001  -0.00001   0.00000   2.93607
   R18        2.07155   0.00000   0.00000  -0.00001   0.00000   2.07155
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07334   0.00000   0.00000   0.00000   0.00000   2.07335
   R21        2.84057   0.00000   0.00001  -0.00001   0.00000   2.84057
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07565   0.00000   0.00000   0.00000   0.00000   2.07565
   R24        2.61590  -0.00001   0.00000  -0.00004  -0.00003   2.61587
   R25        2.65254   0.00001  -0.00001   0.00003   0.00002   2.65256
   R26        2.66262   0.00002   0.00003   0.00003   0.00006   2.66268
   R27        2.03538   0.00000  -0.00001   0.00000  -0.00001   2.03536
   R28        2.57836  -0.00001   0.00001  -0.00002  -0.00001   2.57835
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55222  -0.00001  -0.00002  -0.00001  -0.00002   2.55220
   R31        2.03644   0.00000   0.00000   0.00001   0.00001   2.03644
   R32        3.71481  -0.00001  -0.00001  -0.00002  -0.00002   3.71479
   R33        2.91537   0.00000   0.00001   0.00000   0.00000   2.91537
   R34        2.07313   0.00000   0.00000  -0.00001   0.00000   2.07312
   R35        2.07329   0.00000  -0.00001   0.00000   0.00000   2.07329
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84550   0.00000  -0.00001   0.00000   0.00000   2.84550
   R38        2.07834   0.00000   0.00000   0.00001   0.00000   2.07835
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62014   0.00000   0.00004  -0.00001   0.00003   2.62018
   R41        2.65399  -0.00001  -0.00007   0.00000  -0.00007   2.65392
   R42        2.66861   0.00001  -0.00003   0.00002  -0.00002   2.66859
   R43        2.03619   0.00000   0.00000   0.00000   0.00000   2.03619
   R44        2.57789   0.00000   0.00000   0.00000   0.00000   2.57789
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55464   0.00000   0.00003   0.00000   0.00003   2.55467
   R47        2.03914   0.00000   0.00000   0.00000   0.00000   2.03914
   R48        3.80084   0.00000  -0.00014   0.00005  -0.00010   3.80074
   R49        1.84809   0.00000   0.00000   0.00001   0.00000   1.84809
   R50        1.84828  -0.00004  -0.00007  -0.00001  -0.00008   1.84820
   R51        3.86406  -0.00004   0.00028  -0.00035  -0.00007   3.86399
    A1        1.91478   0.00000  -0.00001   0.00000  -0.00001   1.91477
    A2        1.94060   0.00000   0.00001   0.00000   0.00001   1.94061
    A3        1.95285   0.00000   0.00002   0.00000   0.00002   1.95287
    A4        1.88631   0.00000  -0.00001   0.00000   0.00000   1.88630
    A5        1.87779   0.00000  -0.00001  -0.00001  -0.00001   1.87777
    A6        1.88921   0.00000  -0.00001   0.00000  -0.00001   1.88920
    A7        1.97154  -0.00001   0.00000  -0.00002  -0.00002   1.97152
    A8        1.90898   0.00000   0.00000  -0.00001  -0.00001   1.90897
    A9        1.91314   0.00000   0.00001   0.00002   0.00003   1.91316
   A10        1.89190   0.00000   0.00001   0.00001   0.00002   1.89191
   A11        1.91784   0.00000  -0.00001   0.00000  -0.00001   1.91783
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85678
   A13        2.30070   0.00000   0.00006  -0.00003   0.00003   2.30074
   A14        2.15448   0.00000  -0.00007   0.00003  -0.00004   2.15444
   A15        1.82704   0.00000   0.00000   0.00000   0.00000   1.82704
   A16        1.91411  -0.00001   0.00001  -0.00003  -0.00002   1.91409
   A17        2.23280   0.00000   0.00003  -0.00004  -0.00001   2.23280
   A18        2.13624   0.00001  -0.00004   0.00007   0.00003   2.13627
   A19        1.91335   0.00001  -0.00001   0.00004   0.00002   1.91337
   A20        2.18296   0.00000  -0.00001   0.00000  -0.00001   2.18295
   A21        2.18681  -0.00001   0.00003  -0.00004  -0.00002   2.18679
   A22        1.90913  -0.00001   0.00004  -0.00006  -0.00002   1.90911
   A23        2.17467   0.00000  -0.00002   0.00003   0.00001   2.17468
   A24        2.19938   0.00001  -0.00002   0.00004   0.00002   2.19940
   A25        1.86114   0.00001  -0.00003   0.00006   0.00002   1.86116
   A26        2.19992  -0.00001  -0.00002  -0.00005  -0.00006   2.19985
   A27        2.22117   0.00000   0.00006   0.00000   0.00006   2.22123
   A28        1.93982   0.00000   0.00000   0.00000  -0.00001   1.93982
   A29        1.91579   0.00000   0.00000  -0.00001  -0.00001   1.91578
   A30        1.95120   0.00000   0.00000   0.00002   0.00002   1.95122
   A31        1.88631   0.00000   0.00000   0.00001   0.00001   1.88632
   A32        1.88941   0.00000   0.00000   0.00001   0.00000   1.88941
   A33        1.87911   0.00000   0.00000  -0.00002  -0.00002   1.87909
   A34        1.96861   0.00000  -0.00001  -0.00002  -0.00003   1.96859
   A35        1.90831   0.00000  -0.00001  -0.00002  -0.00003   1.90828
   A36        1.91397   0.00000   0.00001   0.00002   0.00003   1.91400
   A37        1.89366   0.00000   0.00002  -0.00001   0.00001   1.89367
   A38        1.91879   0.00000  -0.00001   0.00002   0.00001   1.91881
   A39        1.85701   0.00000   0.00001   0.00000   0.00001   1.85702
   A40        2.29788   0.00001   0.00005   0.00000   0.00005   2.29794
   A41        2.15632   0.00000  -0.00006   0.00001  -0.00005   2.15627
   A42        1.82752   0.00000   0.00001  -0.00001  -0.00001   1.82751
   A43        1.91361   0.00000   0.00000   0.00000   0.00000   1.91360
   A44        2.23438  -0.00001   0.00002  -0.00006  -0.00004   2.23434
   A45        2.13487   0.00001  -0.00002   0.00007   0.00005   2.13492
   A46        1.91355   0.00001  -0.00001   0.00002   0.00001   1.91356
   A47        2.18294   0.00000  -0.00001   0.00000   0.00000   2.18293
   A48        2.18664  -0.00001   0.00002  -0.00003  -0.00001   2.18663
   A49        1.90773  -0.00001   0.00002  -0.00003  -0.00001   1.90773
   A50        2.17377   0.00000  -0.00003   0.00002  -0.00001   2.17376
   A51        2.20167   0.00000   0.00001   0.00001   0.00002   2.20169
   A52        1.86236   0.00000  -0.00002   0.00002   0.00000   1.86236
   A53        2.18321   0.00002  -0.00003   0.00009   0.00006   2.18327
   A54        2.23754  -0.00002   0.00005  -0.00011  -0.00006   2.23748
   A55        1.94682   0.00000   0.00001   0.00000   0.00001   1.94683
   A56        1.94742   0.00000  -0.00001   0.00001   0.00000   1.94742
   A57        1.91604   0.00000  -0.00002   0.00000  -0.00002   1.91602
   A58        1.89749   0.00000   0.00002   0.00000   0.00001   1.89750
   A59        1.87716   0.00000  -0.00001   0.00002   0.00001   1.87717
   A60        1.87623   0.00000   0.00001  -0.00002  -0.00001   1.87621
   A61        1.97843   0.00001  -0.00001   0.00004   0.00003   1.97846
   A62        1.90882   0.00000  -0.00001  -0.00001  -0.00003   1.90879
   A63        1.90855   0.00000  -0.00001   0.00001  -0.00001   1.90854
   A64        1.90486   0.00000   0.00002  -0.00002   0.00000   1.90486
   A65        1.90448   0.00000   0.00003   0.00000   0.00002   1.90450
   A66        1.85463   0.00000  -0.00001  -0.00001  -0.00002   1.85461
   A67        2.31213   0.00000  -0.00012   0.00002  -0.00009   2.31203
   A68        2.14295   0.00000   0.00010  -0.00001   0.00009   2.14305
   A69        1.82811   0.00000   0.00001  -0.00001   0.00000   1.82811
   A70        1.91364  -0.00001  -0.00001  -0.00001  -0.00002   1.91362
   A71        2.24195   0.00000  -0.00001  -0.00001  -0.00002   2.24193
   A72        2.12759   0.00001   0.00001   0.00003   0.00004   2.12763
   A73        1.91230   0.00001   0.00001   0.00004   0.00004   1.91234
   A74        2.18474   0.00000   0.00001   0.00000   0.00001   2.18475
   A75        2.18615  -0.00001  -0.00002  -0.00004  -0.00006   2.18609
   A76        1.91215  -0.00001   0.00000  -0.00004  -0.00005   1.91210
   A77        2.16459   0.00000  -0.00001   0.00002   0.00001   2.16460
   A78        2.20645   0.00000   0.00001   0.00002   0.00003   2.20648
   A79        1.85859   0.00001  -0.00001   0.00003   0.00002   1.85861
   A80        2.22162   0.00000   0.00007   0.00005   0.00012   2.22174
   A81        2.20297   0.00000  -0.00006  -0.00008  -0.00014   2.20283
   A82        1.94346  -0.00001   0.00010  -0.00004   0.00006   1.94352
   A83        2.18085  -0.00001  -0.00023   0.00009  -0.00014   2.18071
   A84        2.15662   0.00002   0.00014  -0.00001   0.00013   2.15675
   A85        1.87365  -0.00001  -0.00035  -0.00020  -0.00055   1.87310
   A86        1.81093   0.00000   0.00027   0.00009   0.00036   1.81128
   A87        1.67296  -0.00001  -0.00002   0.00010   0.00008   1.67304
   A88        1.77424   0.00001  -0.00005   0.00005  -0.00001   1.77423
   A89        1.68453  -0.00002  -0.00023  -0.00013  -0.00035   1.68418
   A90        2.57805   0.00001   0.00015  -0.00002   0.00013   2.57818
    D1        3.12434   0.00000  -0.00002   0.00000  -0.00002   3.12432
    D2        1.01563   0.00000  -0.00003   0.00000  -0.00003   1.01560
    D3       -1.01389   0.00000  -0.00003   0.00000  -0.00003  -1.01392
    D4        1.03874   0.00000  -0.00001  -0.00001  -0.00002   1.03872
    D5       -1.06998   0.00000  -0.00002   0.00000  -0.00002  -1.07000
    D6       -3.09949   0.00000  -0.00002  -0.00001  -0.00003  -3.09952
    D7       -1.07611   0.00000  -0.00002  -0.00001  -0.00003  -1.07614
    D8        3.09836   0.00000  -0.00003  -0.00001  -0.00003   3.09833
    D9        1.06885   0.00000  -0.00003  -0.00001  -0.00004   1.06881
   D10       -1.77636   0.00000  -0.00029   0.00028  -0.00001  -1.77637
   D11        1.31056   0.00000  -0.00034   0.00015  -0.00019   1.31037
   D12        0.34204   0.00000  -0.00028   0.00026  -0.00002   0.34202
   D13       -2.85422   0.00000  -0.00033   0.00013  -0.00020  -2.85443
   D14        2.36449   0.00000  -0.00029   0.00027  -0.00002   2.36447
   D15       -0.83178   0.00000  -0.00034   0.00014  -0.00020  -0.83198
   D16        3.09053   0.00000  -0.00001  -0.00005  -0.00006   3.09046
   D17       -0.04240   0.00000  -0.00017  -0.00005  -0.00023  -0.04262
   D18       -0.00391   0.00001   0.00003   0.00006   0.00009  -0.00382
   D19       -3.13683   0.00000  -0.00013   0.00006  -0.00007  -3.13690
   D20       -3.09637   0.00000   0.00002   0.00002   0.00004  -3.09633
   D21        0.05767   0.00000  -0.00008   0.00006  -0.00002   0.05765
   D22        0.00311   0.00000  -0.00002  -0.00008  -0.00010   0.00301
   D23       -3.12604   0.00000  -0.00012  -0.00004  -0.00015  -3.12619
   D24        0.00334  -0.00001  -0.00003  -0.00002  -0.00005   0.00329
   D25       -3.09400  -0.00001  -0.00023  -0.00029  -0.00052  -3.09452
   D26        3.13684   0.00000   0.00012  -0.00002   0.00010   3.13693
   D27        0.03949  -0.00001  -0.00008  -0.00029  -0.00037   0.03913
   D28       -0.00114   0.00000   0.00000   0.00007   0.00007  -0.00107
   D29       -3.13978   0.00000  -0.00010   0.00005  -0.00005  -3.13983
   D30        3.12798   0.00000   0.00010   0.00003   0.00012   3.12810
   D31       -0.01067   0.00000  -0.00001   0.00001   0.00000  -0.01067
   D32       -0.00131   0.00000   0.00002  -0.00003  -0.00001  -0.00132
   D33        3.09532   0.00001   0.00021   0.00024   0.00046   3.09578
   D34        3.13728   0.00000   0.00013  -0.00001   0.00012   3.13739
   D35       -0.04927   0.00001   0.00032   0.00026   0.00058  -0.04869
   D36        1.12645   0.00000   0.00041  -0.00036   0.00005   1.12650
   D37        2.99611   0.00000   0.00033  -0.00034  -0.00001   2.99610
   D38       -0.59650   0.00002   0.00071  -0.00023   0.00048  -0.59601
   D39       -1.96186  -0.00001   0.00018  -0.00068  -0.00051  -1.96237
   D40       -0.09220  -0.00001   0.00010  -0.00067  -0.00057  -0.09277
   D41        2.59838   0.00001   0.00048  -0.00055  -0.00008   2.59830
   D42       -1.04258   0.00000  -0.00001   0.00008   0.00008  -1.04250
   D43        1.06598   0.00000   0.00000   0.00005   0.00005   1.06603
   D44        3.09585   0.00000   0.00001   0.00005   0.00006   3.09591
   D45       -3.12835   0.00000  -0.00001   0.00008   0.00007  -3.12828
   D46       -1.01980   0.00000   0.00000   0.00005   0.00005  -1.01975
   D47        1.01008   0.00000   0.00001   0.00005   0.00005   1.01013
   D48        1.07082   0.00000  -0.00001   0.00010   0.00009   1.07091
   D49       -3.10381   0.00000   0.00000   0.00007   0.00007  -3.10374
   D50       -1.07393   0.00000   0.00000   0.00007   0.00007  -1.07386
   D51        1.67480   0.00001  -0.00012   0.00101   0.00089   1.67569
   D52       -1.39926   0.00000   0.00001   0.00096   0.00098  -1.39828
   D53       -0.44209   0.00001  -0.00011   0.00105   0.00093  -0.44116
   D54        2.76703   0.00000   0.00002   0.00100   0.00102   2.76805
   D55       -2.46632   0.00001  -0.00013   0.00104   0.00091  -2.46541
   D56        0.74280   0.00000   0.00001   0.00099   0.00100   0.74380
   D57       -3.07906   0.00000   0.00009   0.00002   0.00012  -3.07894
   D58        0.03533   0.00000   0.00020  -0.00004   0.00016   0.03550
   D59        0.00436   0.00000  -0.00003   0.00006   0.00004   0.00439
   D60        3.11875   0.00000   0.00008   0.00000   0.00008   3.11883
   D61        3.08613   0.00000  -0.00004  -0.00010  -0.00014   3.08599
   D62       -0.06670   0.00000   0.00000  -0.00003  -0.00003  -0.06673
   D63       -0.00332  -0.00001   0.00006  -0.00013  -0.00007  -0.00339
   D64        3.12704   0.00000   0.00011  -0.00007   0.00004   3.12708
   D65       -0.00386   0.00000  -0.00002   0.00002   0.00001  -0.00386
   D66        3.12613   0.00000   0.00041  -0.00022   0.00020   3.12633
   D67       -3.12010   0.00000  -0.00012   0.00008  -0.00003  -3.12014
   D68        0.00989   0.00000   0.00032  -0.00016   0.00016   0.01004
   D69        0.00103   0.00001  -0.00007   0.00015   0.00008   0.00110
   D70        3.13950   0.00000   0.00014   0.00010   0.00024   3.13973
   D71       -3.12930   0.00000  -0.00012   0.00009  -0.00003  -3.12933
   D72        0.00917   0.00000   0.00009   0.00003   0.00013   0.00929
   D73        0.00170   0.00000   0.00005  -0.00011  -0.00005   0.00164
   D74       -3.12782  -0.00001  -0.00039   0.00015  -0.00025  -3.12807
   D75       -3.13671   0.00000  -0.00016  -0.00005  -0.00021  -3.13693
   D76        0.01696   0.00000  -0.00061   0.00020  -0.00041   0.01655
   D77       -0.83554   0.00001   0.00053  -0.00002   0.00051  -0.83503
   D78       -2.73088   0.00001   0.00037  -0.00007   0.00030  -2.73058
   D79        0.87899   0.00000   0.00037   0.00001   0.00039   0.87938
   D80        2.29192   0.00001   0.00105  -0.00031   0.00074   2.29266
   D81        0.39658   0.00001   0.00089  -0.00036   0.00053   0.39711
   D82       -2.27674   0.00000   0.00090  -0.00028   0.00062  -2.27612
   D83       -1.06361   0.00000   0.00002   0.00002   0.00005  -1.06357
   D84        3.08975   0.00000   0.00001   0.00004   0.00004   3.08980
   D85        1.06552   0.00000   0.00004   0.00005   0.00009   1.06561
   D86        1.06244   0.00000   0.00005   0.00003   0.00007   1.06251
   D87       -1.06738   0.00000   0.00003   0.00004   0.00007  -1.06731
   D88       -3.09161   0.00000   0.00006   0.00005   0.00011  -3.09150
   D89        3.14061   0.00000   0.00004   0.00000   0.00004   3.14066
   D90        1.01079   0.00000   0.00003   0.00001   0.00004   1.01083
   D91       -1.01344   0.00000   0.00006   0.00003   0.00008  -1.01336
   D92       -0.03178   0.00000   0.00065  -0.00112  -0.00047  -0.03225
   D93        3.10905   0.00000   0.00066  -0.00109  -0.00043   3.10862
   D94        2.10025   0.00000   0.00065  -0.00113  -0.00048   2.09976
   D95       -1.04211   0.00000   0.00066  -0.00110  -0.00044  -1.04255
   D96       -2.16318   0.00000   0.00066  -0.00115  -0.00050  -2.16367
   D97        0.97765   0.00000   0.00067  -0.00112  -0.00046   0.97720
   D98        3.14090   0.00000  -0.00007   0.00013   0.00006   3.14096
   D99        0.00050   0.00000   0.00008   0.00016   0.00024   0.00074
   D100      -0.00003   0.00000  -0.00008   0.00010   0.00003  -0.00001
   D101      -3.14043   0.00000   0.00008   0.00013   0.00021  -3.14023
   D102      -3.14153   0.00000   0.00006  -0.00015  -0.00008   3.14157
   D103      -0.00278   0.00000   0.00004  -0.00005  -0.00002  -0.00280
   D104      -0.00052   0.00000   0.00007  -0.00012  -0.00006  -0.00058
   D105       3.13823   0.00000   0.00004  -0.00003   0.00001   3.13824
   D106       0.00057   0.00000   0.00006  -0.00005   0.00001   0.00058
   D107      -3.13722   0.00000  -0.00019  -0.00003  -0.00023  -3.13745
   D108       3.14106   0.00000  -0.00008  -0.00007  -0.00015   3.14091
   D109       0.00327   0.00000  -0.00034  -0.00005  -0.00039   0.00288
   D110       0.00091   0.00000  -0.00003   0.00010   0.00007   0.00097
   D111       3.13999   0.00000  -0.00001   0.00007   0.00006   3.14005
   D112      -3.13784   0.00000  -0.00001   0.00000   0.00000  -3.13784
   D113       0.00124   0.00000   0.00001  -0.00002  -0.00001   0.00123
   D114      -0.00090   0.00000  -0.00001  -0.00003  -0.00005  -0.00094
   D115       3.13695   0.00000   0.00024  -0.00005   0.00019   3.13714
   D116      -3.13990   0.00000  -0.00004   0.00000  -0.00004  -3.13994
   D117      -0.00205   0.00000   0.00021  -0.00002   0.00020  -0.00186
   D118      -1.10182   0.00002   0.00071   0.00066   0.00137  -1.10045
   D119       0.84157   0.00001   0.00039   0.00050   0.00089   0.84246
   D120       2.98685   0.00000  -0.00003   0.00028   0.00024   2.98709
   D121       2.04429   0.00001   0.00041   0.00068   0.00109   2.04537
   D122      -2.29551   0.00000   0.00009   0.00051   0.00060  -2.29490
   D123      -0.15023   0.00000  -0.00033   0.00030  -0.00004  -0.15027
   D124      -0.71564  -0.00001  -0.00079   0.00021  -0.00058  -0.71622
   D125      -2.60528   0.00001  -0.00039   0.00041   0.00002  -2.60527
   D126       1.51097   0.00001  -0.00001   0.00058   0.00057   1.51154
   D127       2.50449  -0.00002  -0.00116  -0.00036  -0.00152   2.50297
   D128       0.61485   0.00000  -0.00076  -0.00016  -0.00092   0.61393
   D129      -1.55209   0.00000  -0.00037   0.00001  -0.00036  -1.55245
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.005348     0.001800     NO 
 RMS     Displacement     0.001108     0.001200     YES
 Predicted change in Energy=-1.105356D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.962939   -3.332233    0.335870
      3          6           0       -2.612262   -2.760627    0.006921
      4          6           0       -2.230062   -1.694664   -0.789163
      5          7           0       -1.414255   -3.237784    0.561847
      6          6           0       -0.369733   -2.482780    0.115210
      7          7           0       -0.832455   -1.524696   -0.715699
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.853932    4.116731    0.447521
     10          6           0       -1.713714    3.262012   -0.030875
     11          6           0       -1.686970    2.012358   -0.625706
     12          7           0       -0.363177    3.607036    0.134397
     13          6           0        0.428253    2.601418   -0.338857
     14          7           0       -0.351039    1.605043   -0.812113
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740630   -0.372763    1.821539
     17          6           0        3.806588   -0.397992    0.640743
     18          6           0        2.443965   -0.171821    0.519935
     19          7           0        4.237592   -0.689098   -0.663794
     20          6           0        3.175290   -0.637833   -1.518093
     21          7           0        2.055587   -0.322362   -0.829394
     22          1           0       -5.466707   -3.337242    1.916780
     23          1           0       -4.558247   -1.817211    1.818216
     24          1           0       -3.813305   -3.259999    2.540858
     25          1           0       -4.674788   -2.998497   -0.427084
     26          1           0       -3.930582   -4.428392    0.271189
     27          1           0       -2.858787   -1.055074   -1.386141
     28          1           0       -1.337898   -4.030923    1.190027
     29          1           0        0.660371   -2.640218    0.389452
     30          1           0       -3.381063    2.916314    2.215430
     31          1           0       -3.976650    4.586422    2.259389
     32          1           0       -2.267004    4.254049    2.573635
     33          1           0       -3.752956    3.844347   -0.116307
     34          1           0       -2.652506    5.172051    0.219101
     35          1           0       -2.522317    1.390638   -0.900908
     36          1           0       -0.028495    4.476963    0.535399
     37          1           0        1.505757    2.616808   -0.331493
     38          1           0        3.611425    1.022500    3.088337
     39          1           0        3.253839   -0.695118    3.407211
     40          1           0        4.774934    0.015693    3.958877
     41          1           0        5.207842   -1.362150    1.932962
     42          1           0        5.559098    0.333185    1.618390
     43          1           0        1.736086    0.083242    1.291208
     44          1           0        5.193709   -0.902309   -0.929897
     45          1           0        3.244239   -0.822494   -2.579004
     46          8           0       -0.966323    0.007394   -3.266439
     47          1           0       -1.348144   -0.760333   -3.736793
     48          1           0       -1.165150    0.844673   -3.731157
     49         25           0        0.209105   -0.107854   -1.597301
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553760   0.000000
     3  C    2.548624   1.503087   0.000000
     4  C    3.592747   2.636322   1.384234   0.000000
     5  N    3.296464   2.560425   1.403867   2.207259   0.000000
     6  C    4.435684   3.698836   2.262269   2.213559   1.364017
     7  N    4.605640   3.764693   2.284166   1.409819   2.214788
     8  C    6.996060   7.513402   7.014764   6.350222   7.526844
     9  C    7.323791   7.531894   6.895693   5.974187   7.494974
    10  C    6.987410   6.976932   6.089417   5.040858   6.533632
    11  C    6.129846   5.888065   4.902832   3.750157   5.389680
    12  N    7.869261   7.819996   6.754389   5.696161   6.938231
    13  C    7.662452   7.412559   6.173801   5.072054   6.188892
    14  N    6.624532   6.224177   4.984277   3.797278   5.145014
    15  C    9.117422   9.123267   7.866193   7.601030   6.860389
    16  C    9.558452   9.312239   7.941017   7.560009   6.904910
    17  C    8.723218   8.310732   6.869163   6.337754   5.943723
    18  C    7.539738   7.146363   5.703554   5.087172   4.928260
    19  N    9.306588   8.673764   7.187599   6.546558   6.319918
    20  C    8.619543   7.851833   6.350408   5.555723   5.670081
    21  N    7.479027   6.829335   5.332295   4.500180   4.740785
    22  H    1.094978   2.181885   3.482514   4.527258   4.274120
    23  H    1.096187   2.201598   2.820936   3.497698   3.671672
    24  H    1.097295   2.211240   2.848283   4.005743   3.110052
    25  H    2.178033   1.095539   2.121074   2.794238   3.415599
    26  H    2.183351   1.098543   2.142253   3.389600   2.798916
    27  H    3.976968   3.061033   2.215921   1.077382   3.262752
    28  H    3.377518   2.847559   2.153461   3.189241   1.014648
    29  H    5.316938   4.675120   3.297112   3.261565   2.165843
    30  H    5.944709   6.551005   6.139725   5.622589   6.669003
    31  H    7.528380   8.148939   7.804761   7.196964   8.406291
    32  H    7.540459   8.089219   7.477493   6.833518   7.803976
    33  H    7.039447   7.193876   6.703883   5.783821   7.489059
    34  H    8.421011   8.605447   7.935617   6.953189   8.507413
    35  H    5.409368   5.090238   4.250323   3.101127   4.978930
    36  H    8.703676   8.746611   7.703106   6.685084   7.838263
    37  H    8.401223   8.108211   6.781549   5.723163   6.603088
    38  H    9.091608   9.160281   7.908315   7.519372   7.056248
    39  H    8.210568   8.274623   7.087978   6.977235   6.029291
    40  H    9.951626  10.034202   8.825903   8.633607   7.773737
    41  H    9.807537   9.514996   8.174313   7.927355   7.017844
    42  H   10.545372  10.283449   8.884797   8.401161   7.905426
    43  H    6.908429   6.712453   5.352112   4.818633   4.635281
    44  H   10.229239   9.557766   8.078623   7.467262   7.165538
    45  H    9.087933   8.169375   6.688944   5.825134   6.115565
    46  O    6.772900   5.754080   4.591943   3.260511   5.038610
    47  H    6.662050   5.480730   4.428833   3.215474   4.961898
    48  H    7.414005   6.466441   5.391247   4.029589   5.929451
    49  Mn   6.396702   5.616023   4.191758   3.020031   4.134450
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349980   0.000000
     8  C    7.245415   6.519692   0.000000
     9  C    7.059406   6.104519   1.553702   0.000000
    10  C    5.901717   4.915097   2.546163   1.503165   0.000000
    11  C    4.742397   3.639924   3.547293   2.634768   1.384260
    12  N    6.089850   5.222793   3.338192   2.561581   1.403676
    13  C    5.166432   4.330845   4.452031   3.699635   2.262578
    14  N    4.191726   3.168016   4.580003   3.762942   2.283148
    15  C    5.908506   6.407912   8.270311   8.466546   7.333303
    16  C    5.786151   6.230876   8.984010   8.928653   7.635547
    17  C    4.697252   4.962874   8.296864   8.048763   6.657359
    18  C    3.663500   3.753931   7.085551   6.816497   5.420415
    19  N    5.005155   5.138706   9.098724   8.638329   7.171464
    20  C    4.317255   4.182390   8.544702   7.925972   6.428294
    21  N    3.382582   3.130387   7.281342   6.740878   5.262414
    22  H    5.473107   5.629525   7.656821   8.034116   7.837632
    23  H    4.570215   4.515287   5.947405   6.324173   6.108111
    24  H    4.283227   4.743618   7.269324   7.727782   7.318383
    25  H    4.369616   4.125398   7.514108   7.396413   6.936780
    26  H    4.060713   4.359333   8.590119   8.614488   8.009249
    27  H    3.238486   2.185419   6.034744   5.487249   4.667459
    28  H    2.118802   3.188799   8.221185   8.320693   7.403968
    29  H    1.077548   2.166628   7.768994   7.616434   6.375679
    30  H    6.529108   5.899957   1.096215   2.200993   2.818766
    31  H    8.220765   7.488851   1.095079   2.182652   3.481415
    32  H    7.418110   6.802320   1.097167   2.209910   2.841433
    33  H    7.178603   6.141272   2.177521   1.095600   2.122480
    34  H    7.988635   7.002347   2.183797   1.098385   2.142911
    35  H    4.546370   3.374775   3.895234   3.059381   2.216492
    36  H    6.980761   6.183164   3.457035   2.849664   2.153308
    37  H    5.451862   4.771468   5.345739   4.675845   3.297219
    38  H    6.080796   6.380201   7.437450   7.638652   6.565211
    39  H    5.211840   5.863820   8.028710   8.319767   7.221903
    40  H    6.890845   7.461051   9.054629   9.346001   8.280052
    41  H    5.972385   6.597501   9.889783   9.859862   8.552629
    42  H    6.733516   7.053485   9.421112   9.298668   8.011985
    43  H    3.521635   3.634632   6.255784   6.168395   4.873766
    44  H    5.877246   6.062005  10.064228   9.583975   8.115559
    45  H    4.803762   4.537007   9.172686   8.410915   6.910677
    46  O    4.241749   2.978505   6.903780   5.851770   4.649731
    47  H    4.331516   3.158669   7.612475   6.600123   5.481489
    48  H    5.147734   3.849361   6.783281   5.569533   4.453823
    49  Mn   2.984630   1.967107   6.353691   5.604517   4.184128
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207529   0.000000
    13  C    2.214371   1.364404   0.000000
    14  N    1.409030   2.214499   1.350567   0.000000
    15  C    7.144911   6.432816   5.647135   6.123480   0.000000
    16  C    7.279550   6.688355   5.666539   6.064069   1.542749
    17  C    6.131301   5.803756   4.622686   4.838264   2.547433
    18  C    4.811212   4.723182   3.534328   3.569824   3.079109
    19  N    6.511509   6.345152   5.044219   5.132311   3.876202
    20  C    5.609050   5.768049   4.407897   4.238384   4.786445
    21  N    4.415783   4.713755   3.381913   3.083348   4.455818
    22  H    7.026298   8.800335   8.666379   7.618602  10.160701
    23  H    5.374252   7.060901   7.003030   6.027524   8.896495
    24  H    6.507394   8.052988   7.787155   6.848236   8.536073
    25  H    5.837395   7.908118   7.576797   6.327372   9.893642
    26  H    6.879061   8.792793   8.293964   7.098522   9.572218
    27  H    3.370542   5.502307   5.027064   3.700612   8.326681
    28  H    6.319809   7.771928   7.031694   6.061894   7.012870
    29  H    5.309145   6.335684   5.297081   4.526472   5.108912
    30  H    3.429160   3.730339   4.597219   4.479564   8.026655
    31  H    4.493575   4.304878   5.485827   5.609617   9.274911
    32  H    3.949355   3.161181   4.298629   4.706532   7.624426
    33  H    2.807841   3.407311   4.367712   4.131788   9.278717
    34  H    3.410223   2.774432   4.050993   4.368490   8.943963
    35  H    1.077068   3.262845   3.238479   2.183644   7.834551
    36  H    3.189512   1.014686   2.119107   3.188691   6.579784
    37  H    3.262733   2.165761   1.077639   2.168491   5.028300
    38  H    6.545755   5.585969   4.936722   5.590526   1.097049
    39  H    6.928667   6.504049   5.734467   6.007377   1.097139
    40  H    8.170757   7.343336   6.637028   7.180806   1.094334
    41  H    8.091509   7.678796   6.611771   6.873197   2.171386
    42  H    7.769240   6.927748   5.941488   6.515726   2.171178
    43  H    4.371883   4.261718   3.272423   3.331055   2.961044
    44  H    7.478741   7.235047   5.944325   6.086453   4.329996
    45  H    6.014032   6.324297   4.967012   4.684108   5.838295
    46  O    3.393034   4.988676   4.152654   2.992452   8.136349
    47  H    4.181086   5.918630   5.099305   3.891397   8.776528
    48  H    3.358513   4.818331   4.139177   3.124381   8.665528
    49  Mn   3.005728   4.138441   2.995307   1.965782   6.099553
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505772   0.000000
    18  C    2.647493   1.386538   0.000000
    19  N    2.555385   1.404394   2.210404   0.000000
    20  C    3.697795   2.261997   2.214850   1.364162   0.000000
    21  N    3.773518   2.287581   1.412158   2.218797   1.351874
    22  H   10.629531   9.811292   8.634222  10.384866   9.683454
    23  H    9.410396   8.565692   7.309160   9.208680   8.504674
    24  H    9.056675   8.358486   7.264600   9.038599   8.496547
    25  H   10.029999   8.935134   7.717745   9.209770   8.269629
    26  H    9.697507   8.731809   7.669102   9.031920   8.250048
    27  H    8.276829   6.997660   5.703722   7.142431   6.049925
    28  H    7.122461   6.321838   5.444647   6.759477   6.262255
    29  H    4.882698   3.871616   3.048150   4.208647   3.738060
    30  H    8.771264   8.070104   6.807513   8.906897   8.340079
    31  H   10.038735   9.383133   8.178684  10.190676   9.628731
    32  H    8.430894   7.890885   6.782274   8.787799   8.383991
    33  H    9.678857   8.701567   7.411899   9.203299   8.369919
    34  H    9.379298   8.539500   7.390635   9.088786   8.410458
    35  H    7.954351   6.755066   5.396668   7.076573   6.079337
    36  H    6.922322   6.203559   5.265405   6.806302   6.375124
    37  H    4.902803   3.915109   3.062942   4.301437   3.845522
    38  H    2.196962   2.836653   3.063666   4.171347   4.915904
    39  H    2.197457   2.836751   3.044026   4.188184   4.926263
    40  H    2.172623   3.481213   4.158714   4.706862   5.743096
    41  H    1.099814   2.136105   3.324537   2.852635   4.070096
    42  H    1.099782   2.135815   3.341510   2.828393   4.057455
    43  H    3.084879   2.222987   1.077503   3.267426   3.237813
    44  H    2.838326   2.155308   3.193230   1.015101   2.118947
    45  H    4.669713   3.295939   3.266074   2.161614   1.079068
    46  O    7.655152   6.181512   5.098903   5.859999   4.541585
    47  H    8.253389   6.772397   5.731158   6.375644   5.039751
    48  H    8.197123   6.736164   5.668400   6.399281   5.092632
    49  Mn   5.682724   4.246752   3.079185   4.175881   3.014201
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556628   0.000000
    23  H    7.279232   1.773558   0.000000
    24  H    7.377819   1.768948   1.777298   0.000000
    25  H    7.254068   2.497115   2.539762   3.101486   0.000000
    26  H    7.342002   2.501651   3.099278   2.555444   1.756709
    27  H    4.999791   4.787360   3.706335   4.603708   2.827462
    28  H    5.417308   4.249285   3.958003   2.923476   3.849128
    29  H    2.967267   6.352925   5.472904   5.002645   5.409160
    30  H    7.022616   6.598944   4.893854   6.199967   6.606179
    31  H    8.368072   8.069827   6.445107   7.853168   8.076852
    32  H    7.156042   8.264215   6.533043   7.671574   8.209822
    33  H    7.183950   7.658042   6.036896   7.585243   6.911648
    34  H    7.311228   9.121947   7.418814   8.822556   8.441863
    35  H    4.888424   6.241926   4.672145   5.927970   4.911431
    36  H    5.407364   9.619988   7.860083   8.843486   8.854204
    37  H    3.031326   9.440375   7.813700   8.430877   8.351043
    38  H    4.424692  10.138657   8.741893   8.588722   9.858393
    39  H    4.418548   9.233099   8.050632   7.567939   9.103323
    40  H    5.516944  10.968297   9.749370   9.300472  10.845240
    41  H    4.318389  10.855747   9.777359   9.238640  10.291444
    42  H    4.323884  11.624519  10.345279  10.079874  10.955204
    43  H    2.182556   7.998204   6.596066   6.598078   7.317714
    44  H    3.192843  11.299422  10.172994   9.936355  10.101191
    45  H    2.173514  10.120109   9.011315   9.053362   8.489802
    46  O    3.896135   7.635823   6.487281   7.246093   5.554280
    47  H    4.497796   7.454254   6.502298   7.192653   5.199049
    48  H    4.489471   8.239599   7.028106   7.949794   6.164772
    49  Mn   2.011266   7.415696   6.108625   6.575725   5.794621
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908294   0.000000
    28  H    2.779255   4.219647   0.000000
    29  H    4.928326   4.248516   2.562822   0.000000
    30  H    7.617530   5.386651   7.313691   7.109320   0.000000
    31  H    9.231573   6.809258   9.075527   8.787660   1.773674
    32  H    9.135291   6.649573   8.450939   7.801993   1.777350
    33  H    8.283714   5.139683   8.340198   7.860206   2.537035
    34  H    9.685283   6.434007   9.346958   8.487387   3.099108
    35  H    6.100667   2.515983   5.930277   5.295501   3.574450
    36  H    9.726328   6.504330   8.632914   7.151931   4.061753
    37  H    8.919184   5.800366   7.388756   5.373152   5.518834
    38  H    9.722675   8.136394   7.323692   5.422933   7.296806
    39  H    8.682619   7.776245   6.093237   4.429036   7.647529
    40  H   10.446767   9.380270   7.836347   6.060057   8.830260
    41  H    9.781316   8.728187   7.107814   4.969445   9.599705
    42  H   10.702411   9.045179   8.172973   5.860797   9.324993
    43  H    7.314808   5.438458   5.136727   3.063913   5.921629
    44  H    9.855382   8.066858   7.546137   5.031120   9.899579
    45  H    8.520808   6.222857   6.745042   4.335001   8.992214
    46  O    6.401394   2.871546   6.025459   4.798075   6.659104
    47  H    6.015610   2.809712   5.913579   4.959233   7.285564
    48  H    7.174371   3.460714   6.929598   5.697053   6.675617
    49  Mn   6.268597   3.217729   5.054986   3.250184   6.047464
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769778   0.000000
    33  H    2.498929   3.100274   0.000000
    34  H    2.501818   2.556398   1.756783   0.000000
    35  H    4.723939   4.509629   2.854954   3.945942   0.000000
    36  H    4.309530   3.035625   3.833606   2.732879   4.219897
    37  H    6.375644   5.035281   5.404371   4.911576   4.248894
    38  H    8.424225   6.727833   8.512735   8.042892   7.326143
    39  H    9.027299   7.461153   9.061848   8.914742   7.501615
    40  H   10.018485   8.334953  10.197579   9.784724   8.874562
    41  H   10.947464   9.371525  10.564233  10.364274   8.681245
    42  H   10.460947   8.805313  10.102068   9.633436   8.530788
    43  H    7.338348   5.921568   6.801220   6.804787   4.964740
    44  H   11.153170   9.722397  10.160487   9.989051   8.049565
    45  H   10.237562   9.093667   8.763848   8.862030   6.400557
    46  O    7.782309   7.337051   5.693054   6.454912   3.151224
    47  H    8.452871   8.112326   6.331991   7.248699   3.748013
    48  H    7.602096   7.251781   5.363015   6.045079   3.185952
    49  Mn   7.377726   6.523345   5.788883   6.274196   3.192352
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562345   0.000000
    38  H    5.630259   4.320982   0.000000
    39  H    6.765459   5.291743   1.783188   0.000000
    40  H    7.395678   5.988371   1.767839   1.767291   0.000000
    41  H    7.966659   5.887724   3.093541   2.537020   2.488010
    42  H    7.040239   5.044458   2.535613   3.093785   2.488693
    43  H    4.794765   3.017476   2.762023   2.717883   4.044208
    44  H    7.639049   5.132568   4.728077   4.755684   4.991815
    45  H    6.963803   4.461213   5.971397   5.987578   6.766792
    46  O    5.942267   4.640488   7.897429   7.927224   9.228613
    47  H    6.886390   5.580850   8.623120   8.498193   9.864970
    48  H    5.717432   4.672464   8.327832   8.535497   9.752355
    49  Mn   5.062155   3.272210   5.899888   5.887310   7.192577
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759686   0.000000
    43  H    3.814984   3.845119   0.000000
    44  H    2.899589   2.855472   4.226083   0.000000
    45  H    4.950233   4.930749   4.251286   2.554674   0.000000
    46  O    8.187169   8.157746   5.299143   6.650788   4.346276
    47  H    8.688455   8.808164   5.958597   7.120018   4.736488
    48  H    8.807233   8.607833   5.849880   7.164782   4.852795
    49  Mn   6.246870   6.257604   3.272869   5.091450   3.269020
                   46         47         48         49
    46  O    0.000000
    47  H    0.977970   0.000000
    48  H    0.978023   1.615413   0.000000
    49  Mn   2.044734   2.725468   2.710946   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.352899   -2.779207   -2.119113
      2          6           0        3.901060   -3.265184   -0.714180
      3          6           0        2.554547   -2.730494   -0.313831
      4          6           0        2.185199   -1.701983    0.535787
      5          7           0        1.344448   -3.207959   -0.841589
      6          6           0        0.305256   -2.488945   -0.328128
      7          7           0        0.783204   -1.554412    0.520788
      8          6           0        2.888350    4.061339   -2.036180
      9          6           0        2.666088    4.161736   -0.501739
     10          6           0        1.558995    3.269509   -0.014111
     11          6           0        1.575335    1.998252    0.533440
     12          7           0        0.197678    3.596255   -0.115891
     13          6           0       -0.558632    2.559687    0.347920
     14          7           0        0.254292    1.560441    0.753743
     15          6           0       -4.262136    0.042306   -3.092573
     16          6           0       -4.899997   -0.408448   -1.762148
     17          6           0       -3.921712   -0.461013   -0.618669
     18          6           0       -2.559407   -0.215177   -0.540058
     19          7           0       -4.298257   -0.808253    0.688986
     20          6           0       -3.205420   -0.769913    1.504569
     21          7           0       -2.117890   -0.408992    0.787228
     22          1           0        5.343891   -3.184310   -2.348902
     23          1           0        4.414892   -1.685503   -2.159039
     24          1           0        3.667039   -3.113413   -2.907757
     25          1           0        4.635639   -2.947474    0.033925
     26          1           0        3.889230   -4.363397   -0.689996
     27          1           0        2.825414   -1.073974    1.132847
     28          1           0        1.257480   -3.978345   -1.496152
     29          1           0       -0.731742   -2.654436   -0.569699
     30          1           0        3.145734    3.037740   -2.332297
     31          1           0        3.711647    4.718708   -2.334922
     32          1           0        1.997053    4.367773   -2.597841
     33          1           0        3.590141    3.884623    0.017563
     34          1           0        2.456083    5.204027   -0.226103
     35          1           0        2.430611    1.381733    0.753628
     36          1           0       -0.166202    4.474415   -0.470877
     37          1           0       -1.635752    2.556070    0.381171
     38          1           0       -3.842603    1.053081   -3.016139
     39          1           0       -3.469081   -0.644774   -3.413041
     40          1           0       -5.021438    0.058813   -3.880452
     41          1           0       -5.354727   -1.401185   -1.893616
     42          1           0       -5.721720    0.274679   -1.502091
     43          1           0       -1.885476    0.081105   -1.326853
     44          1           0       -5.239994   -1.048308    0.982133
     45          1           0       -3.231178   -0.995235    2.559535
     46          8           0        0.988114   -0.116416    3.121110
     47          1           0        1.400030   -0.894208    3.547478
     48          1           0        1.190543    0.706360    3.609568
     49         25           0       -0.247492   -0.190303    1.493611
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2065861      0.1614388      0.1235610
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1199127573 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52096.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000054    0.000017    0.000048 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850529     A.U. after   30 cycles
            NFock= 30  Conv=0.74D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9867 S= 0.6121
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9867,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52096.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002026    0.000000980   -0.000004620
      3        6           0.000006198   -0.000003569    0.000001970
      4        6           0.000004283    0.000002782   -0.000008310
      5        7          -0.000007341   -0.000003318    0.000000090
      6        6          -0.000000278    0.000008730    0.000001674
      7        7          -0.000004111    0.000000355    0.000014346
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001549   -0.000001607   -0.000001632
     10        6          -0.000005577   -0.000003897    0.000011172
     11        6           0.000009043    0.000009768   -0.000009576
     12        7           0.000003954   -0.000003124    0.000002486
     13        6           0.000000894    0.000003180   -0.000006452
     14        7          -0.000015032   -0.000011560   -0.000003442
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004635   -0.000000859   -0.000000337
     17        6          -0.000017353    0.000008364    0.000010568
     18        6           0.000001043   -0.000009264    0.000001595
     19        7           0.000011165    0.000000400   -0.000004636
     20        6          -0.000002712    0.000007333    0.000008507
     21        7           0.000009301   -0.000010610   -0.000005049
     22        1          -0.000000685   -0.000000684    0.000000300
     23        1           0.000000344   -0.000000962   -0.000000356
     24        1           0.000000069   -0.000000538    0.000000324
     25        1           0.000000398   -0.000000594   -0.000000720
     26        1          -0.000000905    0.000000638    0.000000808
     27        1          -0.000004310   -0.000001885    0.000003107
     28        1           0.000003167   -0.000000518   -0.000001438
     29        1           0.000000262   -0.000001763   -0.000001170
     30        1           0.000000953    0.000002319   -0.000000525
     31        1          -0.000000658    0.000001694    0.000000809
     32        1          -0.000000790    0.000001108    0.000001127
     33        1          -0.000000928   -0.000002651    0.000001422
     34        1          -0.000002361   -0.000000438   -0.000003439
     35        1          -0.000004377    0.000002862    0.000006446
     36        1           0.000000961    0.000000121   -0.000000841
     37        1           0.000001052   -0.000001515   -0.000000200
     38        1          -0.000000483   -0.000001133    0.000000275
     39        1          -0.000000693    0.000000215    0.000000823
     40        1           0.000000307   -0.000000643    0.000000665
     41        1          -0.000001462   -0.000001521   -0.000000424
     42        1           0.000000410   -0.000000643   -0.000001704
     43        1          -0.000000517    0.000001621    0.000000515
     44        1          -0.000000257   -0.000000685    0.000000099
     45        1          -0.000000836   -0.000001344    0.000000172
     46        8           0.000034902   -0.000001509    0.000045847
     47        1          -0.000006780    0.000006595   -0.000007258
     48        1          -0.000008529   -0.000007765   -0.000003323
     49       25          -0.000012224    0.000013040   -0.000046424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000046424 RMS     0.000007744

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000040202 RMS     0.000004051
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21
 DE= -2.09D-07 DEPred=-1.11D-07 R= 1.89D+00
 Trust test= 1.89D+00 RLast= 4.53D-03 DXMaxT set to 1.43D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00084   0.00223   0.00230   0.00230   0.00235
     Eigenvalues ---    0.00426   0.00678   0.00902   0.00969   0.01228
     Eigenvalues ---    0.01309   0.01451   0.01587   0.01670   0.01845
     Eigenvalues ---    0.01893   0.01906   0.01913   0.01926   0.01977
     Eigenvalues ---    0.02056   0.02114   0.02240   0.02272   0.02280
     Eigenvalues ---    0.02586   0.02867   0.03079   0.03938   0.04000
     Eigenvalues ---    0.04109   0.04165   0.04411   0.04491   0.04725
     Eigenvalues ---    0.04879   0.05302   0.05325   0.05339   0.05342
     Eigenvalues ---    0.05356   0.05389   0.05560   0.05563   0.05570
     Eigenvalues ---    0.08053   0.09444   0.09469   0.09515   0.10343
     Eigenvalues ---    0.10683   0.12834   0.12889   0.12979   0.13116
     Eigenvalues ---    0.14610   0.15603   0.15869   0.15982   0.15997
     Eigenvalues ---    0.15997   0.15999   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16010   0.16014   0.16021   0.16030
     Eigenvalues ---    0.16123   0.16175   0.17478   0.20285   0.22069
     Eigenvalues ---    0.22382   0.22749   0.22817   0.23103   0.23466
     Eigenvalues ---    0.23557   0.23641   0.24394   0.24876   0.25496
     Eigenvalues ---    0.26271   0.27330   0.27342   0.28187   0.31735
     Eigenvalues ---    0.31917   0.32025   0.33738   0.33749   0.33874
     Eigenvalues ---    0.33879   0.33966   0.33974   0.33979   0.33992
     Eigenvalues ---    0.34073   0.34125   0.34192   0.34199   0.34251
     Eigenvalues ---    0.34272   0.34331   0.36160   0.36222   0.36340
     Eigenvalues ---    0.36344   0.36379   0.36454   0.38829   0.39445
     Eigenvalues ---    0.39982   0.42764   0.42898   0.43158   0.45108
     Eigenvalues ---    0.45127   0.45148   0.45155   0.45252   0.46019
     Eigenvalues ---    0.50282   0.50543   0.51345   0.51565   0.53309
     Eigenvalues ---    0.53450   0.53559   0.567201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-1.34710913D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51639   -0.60107    0.01473    0.06451    0.00545
 Iteration  1 RMS(Cart)=  0.00077296 RMS(Int)=  0.00000027
 Iteration  2 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93618   0.00000   0.00000   0.00000   0.00000   2.93618
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07359   0.00000   0.00000   0.00000   0.00000   2.07359
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07595   0.00000   0.00000   0.00000   0.00000   2.07594
    R8        2.61582   0.00000  -0.00002   0.00002   0.00000   2.61582
    R9        2.65292   0.00000   0.00001  -0.00002  -0.00001   2.65291
   R10        2.66417   0.00000   0.00003  -0.00003   0.00000   2.66417
   R11        2.03596   0.00000   0.00000   0.00000  -0.00001   2.03595
   R12        2.57762   0.00000  -0.00001   0.00002   0.00001   2.57763
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55109   0.00000  -0.00001   0.00000  -0.00001   2.55108
   R15        2.03627   0.00000   0.00001   0.00000   0.00000   2.03627
   R16        3.71729   0.00000  -0.00004   0.00001  -0.00004   3.71726
   R17        2.93607   0.00000   0.00000   0.00000   0.00000   2.93607
   R18        2.07155   0.00000   0.00000   0.00000  -0.00001   2.07154
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R21        2.84057   0.00000   0.00000  -0.00001   0.00000   2.84057
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07565   0.00000   0.00000   0.00000   0.00000   2.07565
   R24        2.61587   0.00000  -0.00002   0.00001  -0.00001   2.61586
   R25        2.65256   0.00000   0.00001   0.00000   0.00001   2.65258
   R26        2.66268   0.00000   0.00003  -0.00002   0.00001   2.66269
   R27        2.03536   0.00000   0.00000   0.00000  -0.00001   2.03536
   R28        2.57835   0.00000   0.00000   0.00001   0.00000   2.57835
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55220   0.00000  -0.00001   0.00001   0.00000   2.55220
   R31        2.03644   0.00000   0.00001   0.00000   0.00000   2.03645
   R32        3.71479   0.00000  -0.00003   0.00000  -0.00003   3.71476
   R33        2.91537   0.00000   0.00000  -0.00001  -0.00001   2.91536
   R34        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R35        2.07329   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84550   0.00000   0.00000   0.00000   0.00000   2.84550
   R38        2.07835   0.00000   0.00000   0.00000   0.00000   2.07835
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62018   0.00000   0.00001   0.00001   0.00002   2.62019
   R41        2.65392   0.00000  -0.00002   0.00001  -0.00001   2.65391
   R42        2.66859   0.00001   0.00001   0.00000   0.00001   2.66860
   R43        2.03619   0.00000   0.00000   0.00000   0.00000   2.03619
   R44        2.57789   0.00000   0.00000   0.00000   0.00000   2.57789
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55467  -0.00001   0.00000   0.00000   0.00000   2.55467
   R47        2.03914   0.00000   0.00000   0.00000   0.00000   2.03914
   R48        3.80074   0.00001   0.00000   0.00006   0.00006   3.80081
   R49        1.84809   0.00000   0.00000   0.00000   0.00001   1.84810
   R50        1.84820   0.00000  -0.00004   0.00000  -0.00004   1.84816
   R51        3.86399  -0.00004  -0.00025  -0.00019  -0.00044   3.86354
    A1        1.91477   0.00000   0.00000   0.00000   0.00000   1.91477
    A2        1.94061   0.00000   0.00001  -0.00001   0.00000   1.94062
    A3        1.95287   0.00000   0.00001  -0.00001   0.00000   1.95288
    A4        1.88630   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87777   0.00000  -0.00001   0.00000  -0.00001   1.87777
    A6        1.88920   0.00000   0.00000   0.00000   0.00000   1.88920
    A7        1.97152  -0.00001  -0.00002  -0.00001  -0.00004   1.97149
    A8        1.90897   0.00000   0.00000   0.00000   0.00000   1.90897
    A9        1.91316   0.00000   0.00001   0.00001   0.00002   1.91318
   A10        1.89191   0.00000   0.00001  -0.00001   0.00000   1.89191
   A11        1.91783   0.00000   0.00000   0.00002   0.00002   1.91785
   A12        1.85678   0.00000   0.00000   0.00000   0.00000   1.85678
   A13        2.30074  -0.00001   0.00000  -0.00003  -0.00003   2.30070
   A14        2.15444   0.00001   0.00000   0.00002   0.00002   2.15446
   A15        1.82704   0.00000   0.00000   0.00001   0.00001   1.82705
   A16        1.91409   0.00000  -0.00001   0.00001   0.00000   1.91409
   A17        2.23280   0.00000  -0.00003  -0.00002  -0.00004   2.23275
   A18        2.13627   0.00001   0.00004   0.00000   0.00005   2.13631
   A19        1.91337   0.00000   0.00002  -0.00004  -0.00002   1.91335
   A20        2.18295   0.00000   0.00000   0.00002   0.00003   2.18298
   A21        2.18679   0.00000  -0.00002   0.00002  -0.00001   2.18679
   A22        1.90911   0.00000  -0.00002   0.00004   0.00002   1.90913
   A23        2.17468   0.00000   0.00000  -0.00002  -0.00002   2.17466
   A24        2.19940   0.00000   0.00002  -0.00002   0.00000   2.19939
   A25        1.86116   0.00000   0.00002  -0.00003  -0.00001   1.86115
   A26        2.19985   0.00000  -0.00003   0.00001  -0.00002   2.19983
   A27        2.22123   0.00000   0.00002   0.00002   0.00005   2.22128
   A28        1.93982   0.00000   0.00000   0.00001   0.00000   1.93982
   A29        1.91578   0.00000  -0.00001   0.00000  -0.00001   1.91578
   A30        1.95122   0.00000   0.00001   0.00001   0.00002   1.95124
   A31        1.88632   0.00000   0.00001   0.00000   0.00001   1.88633
   A32        1.88941   0.00000   0.00000   0.00000   0.00000   1.88941
   A33        1.87909   0.00000  -0.00001  -0.00002  -0.00002   1.87907
   A34        1.96859   0.00000   0.00000   0.00002   0.00002   1.96861
   A35        1.90828   0.00000  -0.00002   0.00000  -0.00002   1.90826
   A36        1.91400   0.00000   0.00001   0.00000   0.00002   1.91401
   A37        1.89367   0.00000   0.00001  -0.00004  -0.00003   1.89364
   A38        1.91881   0.00000   0.00000   0.00001   0.00002   1.91882
   A39        1.85702   0.00000   0.00000   0.00000  -0.00001   1.85701
   A40        2.29794  -0.00001   0.00001  -0.00002  -0.00001   2.29792
   A41        2.15627   0.00001   0.00000   0.00002   0.00002   2.15629
   A42        1.82751   0.00000  -0.00001   0.00000  -0.00001   1.82751
   A43        1.91360   0.00000   0.00000   0.00002   0.00002   1.91363
   A44        2.23434  -0.00001  -0.00004  -0.00003  -0.00008   2.23427
   A45        2.13492   0.00001   0.00004   0.00001   0.00005   2.13497
   A46        1.91356   0.00000   0.00001  -0.00003  -0.00001   1.91355
   A47        2.18293   0.00000   0.00000   0.00001   0.00001   2.18294
   A48        2.18663   0.00000  -0.00001   0.00001   0.00000   2.18664
   A49        1.90773   0.00000  -0.00001   0.00003   0.00003   1.90775
   A50        2.17376   0.00000   0.00000  -0.00001  -0.00001   2.17375
   A51        2.20169   0.00000   0.00001  -0.00002  -0.00002   2.20168
   A52        1.86236   0.00000   0.00000  -0.00003  -0.00003   1.86234
   A53        2.18327   0.00002   0.00003   0.00007   0.00010   2.18337
   A54        2.23748  -0.00001  -0.00003  -0.00004  -0.00007   2.23741
   A55        1.94683   0.00000   0.00001   0.00000   0.00001   1.94683
   A56        1.94742   0.00000   0.00000   0.00001   0.00001   1.94743
   A57        1.91602   0.00000  -0.00001   0.00000  -0.00001   1.91601
   A58        1.89750   0.00000   0.00000  -0.00001  -0.00001   1.89749
   A59        1.87717   0.00000   0.00000   0.00001   0.00001   1.87718
   A60        1.87621   0.00000   0.00000  -0.00001  -0.00001   1.87620
   A61        1.97846   0.00001   0.00003   0.00002   0.00005   1.97850
   A62        1.90879   0.00000  -0.00001  -0.00001  -0.00002   1.90877
   A63        1.90854   0.00000   0.00000   0.00001   0.00001   1.90854
   A64        1.90486   0.00000  -0.00001  -0.00002  -0.00003   1.90483
   A65        1.90450   0.00000   0.00000  -0.00001  -0.00001   1.90449
   A66        1.85461   0.00000  -0.00001   0.00000  -0.00001   1.85460
   A67        2.31203   0.00002   0.00001   0.00005   0.00005   2.31209
   A68        2.14305  -0.00002   0.00000  -0.00006  -0.00006   2.14298
   A69        1.82811   0.00000   0.00000   0.00001   0.00001   1.82812
   A70        1.91362   0.00000  -0.00001   0.00001  -0.00001   1.91361
   A71        2.24193   0.00000  -0.00001   0.00000   0.00000   2.24193
   A72        2.12763   0.00000   0.00002  -0.00001   0.00001   2.12764
   A73        1.91234   0.00000   0.00002  -0.00003  -0.00001   1.91233
   A74        2.18475   0.00000   0.00001   0.00001   0.00001   2.18477
   A75        2.18609   0.00000  -0.00003   0.00002   0.00000   2.18609
   A76        1.91210   0.00000  -0.00002   0.00004   0.00002   1.91212
   A77        2.16460   0.00000   0.00001  -0.00002  -0.00001   2.16459
   A78        2.20648   0.00000   0.00001  -0.00002  -0.00001   2.20647
   A79        1.85861   0.00000   0.00001  -0.00002  -0.00001   1.85860
   A80        2.22174  -0.00001   0.00000   0.00005   0.00005   2.22179
   A81        2.20283   0.00001  -0.00002  -0.00002  -0.00004   2.20278
   A82        1.94352  -0.00001  -0.00002  -0.00005  -0.00007   1.94345
   A83        2.18071   0.00001  -0.00008   0.00014   0.00007   2.18077
   A84        2.15675   0.00001   0.00013  -0.00008   0.00006   2.15681
   A85        1.87310   0.00000  -0.00023  -0.00004  -0.00027   1.87283
   A86        1.81128   0.00000   0.00010   0.00000   0.00010   1.81138
   A87        1.67304   0.00000   0.00003  -0.00002   0.00001   1.67305
   A88        1.77423   0.00000   0.00001   0.00003   0.00004   1.77427
   A89        1.68418  -0.00001  -0.00014  -0.00003  -0.00017   1.68401
   A90        2.57818   0.00001   0.00009   0.00003   0.00012   2.57830
    D1        3.12432   0.00000  -0.00002  -0.00002  -0.00004   3.12428
    D2        1.01560   0.00000  -0.00002   0.00001  -0.00001   1.01559
    D3       -1.01392   0.00000  -0.00003   0.00000  -0.00002  -1.01394
    D4        1.03872   0.00000  -0.00002  -0.00002  -0.00005   1.03867
    D5       -1.07000   0.00000  -0.00002   0.00000  -0.00002  -1.07002
    D6       -3.09952   0.00000  -0.00003   0.00000  -0.00003  -3.09955
    D7       -1.07614   0.00000  -0.00003  -0.00002  -0.00005  -1.07618
    D8        3.09833   0.00000  -0.00003   0.00001  -0.00002   3.09831
    D9        1.06881   0.00000  -0.00003   0.00000  -0.00003   1.06878
   D10       -1.77637   0.00000  -0.00003   0.00026   0.00023  -1.77614
   D11        1.31037   0.00000  -0.00017   0.00027   0.00010   1.31047
   D12        0.34202   0.00000  -0.00004   0.00024   0.00020   0.34222
   D13       -2.85443   0.00000  -0.00017   0.00025   0.00007  -2.85435
   D14        2.36447   0.00000  -0.00003   0.00025   0.00021   2.36468
   D15       -0.83198   0.00000  -0.00017   0.00025   0.00009  -0.83189
   D16        3.09046   0.00000  -0.00006  -0.00006  -0.00012   3.09034
   D17       -0.04262   0.00000  -0.00006  -0.00004  -0.00010  -0.04272
   D18       -0.00382   0.00000   0.00006  -0.00007  -0.00001  -0.00383
   D19       -3.13690   0.00000   0.00006  -0.00004   0.00001  -3.13689
   D20       -3.09633   0.00000   0.00002   0.00008   0.00010  -3.09623
   D21        0.05765   0.00000   0.00005   0.00006   0.00010   0.05776
   D22        0.00301   0.00000  -0.00008   0.00009   0.00000   0.00301
   D23       -3.12619   0.00000  -0.00006   0.00006   0.00000  -3.12619
   D24        0.00329   0.00000  -0.00002   0.00003   0.00001   0.00330
   D25       -3.09452   0.00000  -0.00019  -0.00004  -0.00023  -3.09475
   D26        3.13693   0.00000  -0.00001   0.00000  -0.00001   3.13692
   D27        0.03913   0.00000  -0.00019  -0.00006  -0.00025   0.03888
   D28       -0.00107   0.00000   0.00008  -0.00007   0.00001  -0.00106
   D29       -3.13983   0.00000   0.00004  -0.00001   0.00003  -3.13980
   D30        3.12810   0.00000   0.00005  -0.00005   0.00000   3.12811
   D31       -0.01067   0.00000   0.00001   0.00002   0.00003  -0.01064
   D32       -0.00132   0.00000  -0.00004   0.00003  -0.00001  -0.00134
   D33        3.09578   0.00000   0.00014   0.00009   0.00023   3.09601
   D34        3.13739   0.00000   0.00000  -0.00004  -0.00004   3.13736
   D35       -0.04869   0.00000   0.00018   0.00003   0.00021  -0.04848
   D36        1.12650   0.00000   0.00020  -0.00021  -0.00002   1.12648
   D37        2.99610   0.00000   0.00017  -0.00019  -0.00003   2.99607
   D38       -0.59601   0.00001   0.00037  -0.00017   0.00020  -0.59581
   D39       -1.96237   0.00000  -0.00001  -0.00029  -0.00031  -1.96268
   D40       -0.09277   0.00000  -0.00004  -0.00027  -0.00032  -0.09308
   D41        2.59830   0.00001   0.00016  -0.00025  -0.00009   2.59822
   D42       -1.04250   0.00000   0.00003   0.00011   0.00014  -1.04236
   D43        1.06603   0.00000   0.00002   0.00008   0.00010   1.06613
   D44        3.09591   0.00000   0.00001   0.00008   0.00009   3.09600
   D45       -3.12828   0.00000   0.00003   0.00010   0.00013  -3.12815
   D46       -1.01975   0.00000   0.00002   0.00007   0.00009  -1.01966
   D47        1.01013   0.00000   0.00001   0.00007   0.00008   1.01021
   D48        1.07091   0.00000   0.00003   0.00012   0.00015   1.07106
   D49       -3.10374   0.00000   0.00003   0.00008   0.00011  -3.10363
   D50       -1.07386   0.00000   0.00002   0.00008   0.00010  -1.07376
   D51        1.67569   0.00000   0.00026   0.00069   0.00095   1.67664
   D52       -1.39828   0.00000   0.00023   0.00065   0.00089  -1.39740
   D53       -0.44116   0.00000   0.00028   0.00070   0.00099  -0.44017
   D54        2.76805   0.00000   0.00025   0.00066   0.00092   2.76897
   D55       -2.46541   0.00001   0.00028   0.00072   0.00100  -2.46441
   D56        0.74380   0.00000   0.00025   0.00068   0.00093   0.74474
   D57       -3.07894   0.00000   0.00000  -0.00003  -0.00003  -3.07897
   D58        0.03550   0.00000  -0.00002  -0.00009  -0.00012   0.03538
   D59        0.00439   0.00000   0.00003   0.00001   0.00003   0.00442
   D60        3.11883   0.00000   0.00000  -0.00006  -0.00006   3.11877
   D61        3.08599   0.00000  -0.00002   0.00007   0.00005   3.08604
   D62       -0.06673   0.00000   0.00002   0.00002   0.00004  -0.06669
   D63       -0.00339   0.00000  -0.00005   0.00005   0.00000  -0.00339
   D64        3.12708   0.00000   0.00000  -0.00001  -0.00001   3.12706
   D65       -0.00386   0.00000   0.00000  -0.00005  -0.00005  -0.00391
   D66        3.12633   0.00000   0.00014  -0.00019  -0.00005   3.12627
   D67       -3.12014   0.00000   0.00003   0.00001   0.00004  -3.12010
   D68        0.01004   0.00000   0.00016  -0.00013   0.00004   0.01008
   D69        0.00110   0.00000   0.00005  -0.00008  -0.00003   0.00107
   D70        3.13973   0.00000   0.00010  -0.00002   0.00009   3.13982
   D71       -3.12933   0.00000   0.00001  -0.00003  -0.00002  -3.12935
   D72        0.00929   0.00000   0.00006   0.00004   0.00010   0.00939
   D73        0.00164   0.00000  -0.00003   0.00008   0.00005   0.00169
   D74       -3.12807   0.00000  -0.00017   0.00022   0.00005  -3.12802
   D75       -3.13693   0.00000  -0.00009   0.00002  -0.00007  -3.13700
   D76        0.01655   0.00000  -0.00023   0.00016  -0.00007   0.01648
   D77       -0.83503   0.00000   0.00030   0.00005   0.00034  -0.83468
   D78       -2.73058   0.00001   0.00026   0.00005   0.00031  -2.73027
   D79        0.87938   0.00000   0.00024   0.00001   0.00026   0.87963
   D80        2.29266   0.00000   0.00046  -0.00012   0.00034   2.29300
   D81        0.39711   0.00001   0.00042  -0.00012   0.00031   0.39741
   D82       -2.27612   0.00000   0.00041  -0.00015   0.00026  -2.27587
   D83       -1.06357   0.00000   0.00001   0.00000   0.00001  -1.06356
   D84        3.08980   0.00000   0.00001   0.00002   0.00003   3.08982
   D85        1.06561   0.00000   0.00002   0.00001   0.00004   1.06564
   D86        1.06251   0.00000   0.00001   0.00000   0.00001   1.06252
   D87       -1.06731   0.00000   0.00001   0.00002   0.00003  -1.06728
   D88       -3.09150   0.00000   0.00003   0.00001   0.00004  -3.09146
   D89        3.14066   0.00000   0.00000  -0.00001  -0.00001   3.14065
   D90        1.01083   0.00000   0.00000   0.00001   0.00001   1.01084
   D91       -1.01336   0.00000   0.00002   0.00000   0.00002  -1.01333
   D92       -0.03225   0.00000   0.00009  -0.00063  -0.00054  -0.03279
   D93        3.10862   0.00000   0.00010  -0.00052  -0.00042   3.10820
   D94        2.09976   0.00000   0.00009  -0.00064  -0.00055   2.09921
   D95       -1.04255   0.00000   0.00010  -0.00053  -0.00043  -1.04299
   D96       -2.16367   0.00000   0.00007  -0.00065  -0.00058  -2.16425
   D97        0.97720   0.00000   0.00009  -0.00054  -0.00046   0.97674
   D98        3.14096   0.00000   0.00002   0.00005   0.00007   3.14102
   D99        0.00074   0.00000   0.00007   0.00011   0.00018   0.00092
   D100      -0.00001   0.00000   0.00001  -0.00005  -0.00004  -0.00004
   D101      -3.14023   0.00000   0.00006   0.00001   0.00008  -3.14015
   D102       3.14157   0.00000  -0.00004  -0.00003  -0.00006   3.14150
   D103      -0.00280   0.00000   0.00001  -0.00004  -0.00003  -0.00283
   D104      -0.00058   0.00000  -0.00003   0.00006   0.00003  -0.00055
   D105       3.13824   0.00000   0.00002   0.00004   0.00006   3.13830
   D106       0.00058   0.00000   0.00001   0.00002   0.00003   0.00062
   D107      -3.13745   0.00000  -0.00008   0.00003  -0.00005  -3.13750
   D108       3.14091   0.00000  -0.00004  -0.00004  -0.00007   3.14084
   D109       0.00288   0.00000  -0.00013  -0.00002  -0.00016   0.00272
   D110       0.00097   0.00000   0.00004  -0.00005  -0.00001   0.00097
   D111       3.14005   0.00000   0.00004  -0.00001   0.00003   3.14008
   D112      -3.13784   0.00000  -0.00001  -0.00003  -0.00004  -3.13788
   D113       0.00123   0.00000  -0.00001   0.00001   0.00000   0.00123
   D114      -0.00094   0.00000  -0.00003   0.00002  -0.00002  -0.00096
   D115       3.13714   0.00000   0.00006   0.00001   0.00007   3.13721
   D116      -3.13994   0.00000  -0.00003  -0.00003  -0.00006  -3.14000
   D117      -0.00186   0.00000   0.00006  -0.00004   0.00002  -0.00183
   D118      -1.10045   0.00001   0.00045   0.00029   0.00074  -1.09971
   D119       0.84246   0.00000   0.00023   0.00026   0.00050   0.84295
   D120       2.98709   0.00000   0.00004   0.00030   0.00034   2.98743
   D121       2.04537   0.00000   0.00033   0.00031   0.00064   2.04601
   D122      -2.29490   0.00000   0.00012   0.00027   0.00040  -2.29451
   D123      -0.15027   0.00000  -0.00007   0.00031   0.00024  -0.15003
   D124      -0.71622   0.00000  -0.00003   0.00006   0.00003  -0.71619
   D125      -2.60527   0.00000   0.00022   0.00011   0.00033  -2.60493
   D126       1.51154   0.00000   0.00038   0.00006   0.00044   1.51198
   D127       2.50297   0.00000  -0.00064  -0.00023  -0.00086   2.50211
   D128       0.61393   0.00000  -0.00039  -0.00018  -0.00057   0.61336
   D129      -1.55245   0.00000  -0.00023  -0.00023  -0.00046  -1.55290
         Item               Value     Threshold  Converged?
 Maximum Force            0.000040     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004337     0.001800     NO 
 RMS     Displacement     0.000773     0.001200     YES
 Predicted change in Energy=-3.791358D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.962888   -3.332565    0.335989
      3          6           0       -2.612207   -2.760995    0.006994
      4          6           0       -2.230047   -1.695050   -0.789131
      5          7           0       -1.414203   -3.238053    0.561999
      6          6           0       -0.369717   -2.482993    0.115359
      7          7           0       -0.832455   -1.524978   -0.715612
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.855118    4.115553    0.447178
     10          6           0       -1.714705    3.261146   -0.031303
     11          6           0       -1.687674    2.011416   -0.625944
     12          7           0       -0.364239    3.606661    0.133577
     13          6           0        0.427402    2.601232   -0.339726
     14          7           0       -0.351652    1.604491   -0.812599
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740564   -0.372660    1.821481
     17          6           0        3.806533   -0.397744    0.640671
     18          6           0        2.443820   -0.172062    0.519881
     19          7           0        4.237711   -0.688272   -0.663929
     20          6           0        3.175431   -0.637112   -1.518259
     21          7           0        2.055570   -0.322280   -0.829525
     22          1           0       -5.466726   -3.337179    1.916833
     23          1           0       -4.558221   -1.817192    1.817966
     24          1           0       -3.813354   -3.259836    2.540971
     25          1           0       -4.674704   -2.998998   -0.427070
     26          1           0       -3.930524   -4.428737    0.271550
     27          1           0       -2.858830   -1.055556   -1.386144
     28          1           0       -1.337802   -4.031153    1.190224
     29          1           0        0.660388   -2.640372    0.389635
     30          1           0       -3.380089    2.916354    2.216556
     31          1           0       -3.976928    4.586048    2.259398
     32          1           0       -2.266825    4.255279    2.572774
     33          1           0       -3.754369    3.842052   -0.115748
     34          1           0       -2.654574    5.170800    0.217650
     35          1           0       -2.522920    1.389399   -0.900767
     36          1           0       -0.029742    4.476766    0.534350
     37          1           0        1.504905    2.616955   -0.332568
     38          1           0        3.611462    1.022521    3.088457
     39          1           0        3.253819   -0.695109    3.407179
     40          1           0        4.774968    0.015568    3.958848
     41          1           0        5.207713   -1.362092    1.932799
     42          1           0        5.559079    0.333248    1.618386
     43          1           0        1.735824    0.082547    1.291200
     44          1           0        5.193912   -0.901077   -0.930058
     45          1           0        3.244497   -0.821434   -2.579222
     46          8           0       -0.966387    0.006647   -3.266421
     47          1           0       -1.348308   -0.761117   -3.736640
     48          1           0       -1.165830    0.843895   -3.730890
     49         25           0        0.209035   -0.108320   -1.597547
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553759   0.000000
     3  C    2.548593   1.503087   0.000000
     4  C    3.592603   2.636301   1.384233   0.000000
     5  N    3.296485   2.560431   1.403862   2.207264   0.000000
     6  C    4.435623   3.698828   2.262253   2.213546   1.364022
     7  N    4.605509   3.764683   2.284165   1.409821   2.214801
     8  C    6.996060   7.513693   7.015100   6.350554   7.527085
     9  C    7.322459   7.530868   6.894902   5.973465   7.494327
    10  C    6.986362   6.976120   6.088773   5.040215   6.533139
    11  C    6.128862   5.887278   4.902171   3.749492   5.389149
    12  N    7.868564   7.819470   6.753994   5.695681   6.938018
    13  C    7.662010   7.412232   6.173566   5.071691   6.188850
    14  N    6.623962   6.223728   4.983905   3.796826   5.144781
    15  C    9.117422   9.123308   7.866247   7.601089   6.860417
    16  C    9.558415   9.312239   7.941017   7.559989   6.904921
    17  C    8.723247   8.310831   6.869259   6.337795   5.943874
    18  C    7.539525   7.146222   5.703423   5.087047   4.928125
    19  N    9.306932   8.674211   7.188024   6.546845   6.320476
    20  C    8.619920   7.852343   6.350907   5.556083   5.670724
    21  N    7.479085   6.829500   5.332470   4.500294   4.741033
    22  H    1.094979   2.181884   3.482493   4.527131   4.274149
    23  H    1.096186   2.201598   2.820879   3.497466   3.671669
    24  H    1.097295   2.211243   2.848269   4.005621   3.110101
    25  H    2.178033   1.095540   2.121073   2.794229   3.415592
    26  H    2.183363   1.098541   2.142268   3.389647   2.798922
    27  H    3.976728   3.060957   2.215892   1.077379   3.262745
    28  H    3.377651   2.847599   2.153472   3.189252   1.014648
    29  H    5.316900   4.675113   3.297095   3.261555   2.165839
    30  H    5.945017   6.551730   6.140367   5.623327   6.669258
    31  H    7.527990   8.148873   7.804796   7.197036   8.406265
    32  H    7.541584   8.090439   7.478677   6.834484   7.805140
    33  H    7.036954   7.191848   6.702226   5.782431   7.487564
    34  H    8.419626   8.604238   7.934705   6.952247   8.506816
    35  H    5.408097   5.089206   4.249444   3.100333   4.978178
    36  H    8.703017   8.746120   7.702753   6.684629   7.838108
    37  H    8.400978   8.108052   6.781464   5.722911   6.603223
    38  H    9.091669   9.160438   7.908506   7.519583   7.056401
    39  H    8.210545   8.274614   7.087975   6.977227   6.029265
    40  H    9.951614  10.034202   8.825916   8.633641   7.773703
    41  H    9.807416   9.514856   8.174155   7.927172   7.017699
    42  H   10.545374  10.283510   8.884866   8.401228   7.905493
    43  H    6.907893   6.711984   5.351662   4.818275   4.634738
    44  H   10.229715   9.558347   8.079162   7.467626   7.166232
    45  H    9.088498   8.170105   6.689647   5.825655   6.116437
    46  O    6.772532   5.753843   4.591711   3.260303   5.038395
    47  H    6.661595   5.480391   4.428516   3.215199   4.961639
    48  H    7.413111   6.465745   5.390641   4.028988   5.928987
    49  Mn   6.396575   5.615982   4.191735   3.019996   4.134462
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349974   0.000000
     8  C    7.245572   6.519893   0.000000
     9  C    7.058904   6.104002   1.553703   0.000000
    10  C    5.901324   4.914634   2.546182   1.503162   0.000000
    11  C    4.741967   3.639440   3.547696   2.634750   1.384252
    12  N    6.089684   5.222459   3.337802   2.561600   1.403683
    13  C    5.166414   4.330605   4.451858   3.699639   2.262573
    14  N    4.191533   3.167673   4.580208   3.762953   2.283165
    15  C    5.908509   6.407927   8.270311   8.467052   7.333883
    16  C    5.786133   6.230828   8.983904   8.929006   7.635958
    17  C    4.697370   4.962900   8.296700   8.048906   6.657560
    18  C    3.663336   3.753772   7.085588   6.816720   5.420705
    19  N    5.005667   5.139001   9.098438   8.638259   7.171428
    20  C    4.317876   4.182786   8.544486   7.925799   6.428132
    21  N    3.382824   3.130519   7.281331   6.740859   5.262421
    22  H    5.473066   5.629414   7.656767   8.032657   7.836503
    23  H    4.570091   4.515057   5.947386   6.322742   6.106954
    24  H    4.283190   4.743503   7.269175   7.726483   7.317385
    25  H    4.369600   4.125393   7.514549   7.395406   6.935966
    26  H    4.060747   4.359396   8.590379   8.613491   8.008488
    27  H    3.238482   2.185444   6.035143   5.486478   4.666747
    28  H    2.118803   3.188808   8.221411   8.320047   7.403500
    29  H    1.077549   2.166622   7.769095   7.616075   6.375434
    30  H    6.529190   5.900295   1.096211   2.200993   2.818733
    31  H    8.220719   7.488861   1.095081   2.182651   3.481427
    32  H    7.419043   6.803107   1.097168   2.209925   2.841540
    33  H    7.177428   6.140231   2.177508   1.095601   2.122454
    34  H    7.988215   7.001753   2.183809   1.098385   2.142921
    35  H    4.545791   3.374249   3.895851   3.059285   2.216442
    36  H    6.980643   6.182854   3.456320   2.849706   2.153322
    37  H    5.452000   4.771329   5.345425   4.675853   3.297216
    38  H    6.080932   6.380368   7.437494   7.639363   6.566003
    39  H    5.211777   5.863763   8.028683   8.320047   7.222281
    40  H    6.890791   7.461035   9.054706   9.346653   8.280757
    41  H    5.972205   6.597291   9.889643   9.860066   8.552888
    42  H    6.733567   7.053528   9.421070   9.299262   8.012615
    43  H    3.521065   3.634211   6.256012   6.168814   4.874286
    44  H    5.877867   6.062371  10.063848   9.583854   8.115470
    45  H    4.804589   4.537571   9.172420   8.410603   6.910357
    46  O    4.241551   2.978329   6.904174   5.851601   4.649487
    47  H    4.331327   3.158513   7.612809   6.599752   5.481092
    48  H    5.147388   3.848974   6.783216   5.568994   4.453236
    49  Mn   2.984639   1.967088   6.354091   5.604555   4.184160
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207524   0.000000
    13  C    2.214352   1.364405   0.000000
    14  N    1.409036   2.214519   1.350566   0.000000
    15  C    7.145339   6.433718   5.648130   6.124090   0.000000
    16  C    7.279832   6.689023   5.667293   6.064501   1.542743
    17  C    6.131450   5.804115   4.623155   4.838538   2.547469
    18  C    4.811417   4.723682   3.534971   3.570197   3.079246
    19  N    6.511524   6.345109   5.044244   5.132360   3.876190
    20  C    5.608985   5.767793   4.407660   4.238284   4.786483
    21  N    4.415819   4.713769   3.381975   3.083415   4.455936
    22  H    7.025270   8.799562   8.665883   7.617997  10.160692
    23  H    5.373172   7.060088   7.002467   6.026857   8.896503
    24  H    6.506456   8.052374   7.786819   6.847736   8.536047
    25  H    5.836621   7.907539   7.576390   6.326888   9.893716
    26  H    6.878331   8.792329   8.293711   7.098136   9.572222
    27  H    3.369841   5.501709   5.026570   3.700100   8.326780
    28  H    6.319298   7.771779   7.031730   6.061705   7.012875
    29  H    5.308853   6.335681   5.297231   4.526417   5.108882
    30  H    3.429721   3.729703   4.596833   4.479754   8.025639
    31  H    4.493842   4.304630   5.485715   5.609766   9.274967
    32  H    3.949953   3.160731   4.298533   4.706943   7.625026
    33  H    2.807625   3.407426   4.367724   4.131678   9.278762
    34  H    3.410023   2.774749   4.051164   4.368458   8.945265
    35  H    1.077065   3.262824   3.238473   2.183676   7.834767
    36  H    3.189509   1.014687   2.119108   3.188708   6.580838
    37  H    3.262715   2.165758   1.077641   2.168483   5.029549
    38  H    6.546414   5.587065   4.937915   5.591351   1.097047
    39  H    6.928904   6.504771   5.735311   6.007837   1.097140
    40  H    8.171259   7.344393   6.638126   7.181477   1.094335
    41  H    8.091606   7.679346   6.612388   6.873454   2.171371
    42  H    7.769730   6.928607   5.942395   6.516325   2.171177
    43  H    4.372222   4.262598   3.273479   3.331643   2.961237
    44  H    7.478726   7.234920   5.944264   6.086457   4.329941
    45  H    6.013871   6.323787   4.966488   4.683840   5.838320
    46  O    3.392856   4.988253   4.152115   2.992031   8.136375
    47  H    4.180734   5.918147   5.098781   3.890944   8.776579
    48  H    3.357993   4.817627   4.138431   3.123750   8.665650
    49  Mn   3.005794   4.138420   2.995241   1.965766   6.099798
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505774   0.000000
    18  C    2.647534   1.386547   0.000000
    19  N    2.555335   1.404387   2.210413   0.000000
    20  C    3.697761   2.261983   2.214846   1.364161   0.000000
    21  N    3.773535   2.287585   1.412162   2.218809   1.351873
    22  H   10.629498   9.811331   8.634013  10.385237   9.683857
    23  H    9.410318   8.565627   7.308902   9.208837   8.504843
    24  H    9.056653   8.358552   7.264391   9.039025   8.497008
    25  H   10.030000   8.935210   7.717620   9.210141   8.270055
    26  H    9.697517   8.731965   7.668977   9.032512   8.250723
    27  H    8.276835   6.997697   5.703647   7.142646   6.050194
    28  H    7.122471   6.322014   5.444503   6.760110   6.262960
    29  H    4.882677   3.871774   3.047974   4.209268   3.738790
    30  H    8.770331   8.069338   6.806977   8.906257   8.339713
    31  H   10.038687   9.383003   8.178725  10.190417   9.628517
    32  H    8.431237   7.891091   6.782764   8.787714   8.383924
    33  H    9.678871   8.701453   7.411793   9.203134   8.369711
    34  H    9.380314   8.540113   7.391288   9.088976   8.410361
    35  H    7.954476   6.755138   5.396750   7.076648   6.079412
    36  H    6.923111   6.203963   5.265958   6.806221   6.374801
    37  H    4.903795   3.915749   3.063795   4.301459   3.845188
    38  H    2.196959   2.836699   3.063984   4.171259   4.915927
    39  H    2.197459   2.836809   3.044038   4.188319   4.926403
    40  H    2.172612   3.481234   4.158840   4.706815   5.743101
    41  H    1.099816   2.136087   3.324397   2.852707   4.070082
    42  H    1.099782   2.135812   3.341690   2.828158   4.057329
    43  H    3.084943   2.222994   1.077504   3.267435   3.237813
    44  H    2.838260   2.155309   3.193242   1.015102   2.118944
    45  H    4.669668   3.295923   3.266069   2.161609   1.079068
    46  O    7.655058   6.181397   5.098777   5.859907   4.541492
    47  H    8.253361   6.772391   5.731073   6.375772   5.039921
    48  H    8.197214   6.736216   5.668403   6.399378   5.092707
    49  Mn   5.682815   4.246808   3.079258   4.175909   3.014201
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556695   0.000000
    23  H    7.279162   1.773560   0.000000
    24  H    7.377923   1.768946   1.777297   0.000000
    25  H    7.254197   2.497108   2.539768   3.101487   0.000000
    26  H    7.342253   2.501674   3.099286   2.555451   1.756709
    27  H    4.999884   4.787127   3.705987   4.603498   2.827400
    28  H    5.417573   4.249421   3.958129   2.923663   3.849142
    29  H    2.967564   6.352905   5.472808   5.002634   5.409142
    30  H    7.022375   6.599285   4.894213   6.199862   6.607282
    31  H    8.368044   8.069348   6.444707   7.852639   8.076938
    32  H    7.156310   8.265291   6.534151   7.672660   8.211058
    33  H    7.183768   7.655384   6.034275   7.582774   6.909697
    34  H    7.311358   9.120369   7.417339   8.821350   8.440509
    35  H    4.888506   6.240625   4.670780   5.926733   4.910458
    36  H    5.407358   9.619240   7.859306   8.842921   8.853646
    37  H    3.031385   9.440082   7.813319   8.430764   8.350774
    38  H    4.424915  10.138697   8.741958   8.588726   9.858605
    39  H    4.418650   9.233069   8.050629   7.567897   9.103342
    40  H    5.517045  10.968273   9.749399   9.300426  10.845283
    41  H    4.318293  10.855638   9.777207   9.238559  10.291288
    42  H    4.323953  11.624521  10.345240  10.079877  10.955276
    43  H    2.182567   7.997667   6.595566   6.597487   7.317325
    44  H    3.192852  11.299938  10.173249   9.936933  10.101676
    45  H    2.173509  10.120715   9.011614   9.054028   8.490423
    46  O    3.896008   7.635467   6.486806   7.245753   5.554047
    47  H    4.497808   7.453806   6.501730   7.192250   5.198681
    48  H    4.489465   8.238681   7.027055   7.948977   6.164029
    49  Mn   2.011300   7.415569   6.108413   6.575637   5.794562
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908302   0.000000
    28  H    2.779253   4.219642   0.000000
    29  H    4.928354   4.248520   2.562807   0.000000
    30  H    7.618162   5.387692   7.313833   7.109170   0.000000
    31  H    9.231470   6.809392   9.075477   8.787597   1.773677
    32  H    9.136501   6.650448   8.452188   7.802862   1.777348
    33  H    8.281726   5.138332   8.338629   7.859218   2.537055
    34  H    9.684114   6.432836   9.346429   8.487223   3.099117
    35  H    6.099704   2.515200   5.929514   5.295058   3.575476
    36  H    9.725901   6.503738   8.632837   7.151983   4.060730
    37  H    8.919115   5.799960   7.388993   5.373478   5.518228
    38  H    9.722795   8.136654   7.323806   5.423031   7.295794
    39  H    8.682565   7.776268   6.093198   4.428939   7.646502
    40  H   10.446703   9.380358   7.836274   6.059956   8.829219
    41  H    9.781179   8.728028   7.107677   4.969258   9.598748
    42  H   10.702479   9.045284   8.173022   5.860838   9.324107
    43  H    7.314293   5.438226   5.136137   3.063277   5.921091
    44  H    9.856145   8.067127   7.546937   5.031857   9.898862
    45  H    8.521764   6.223250   6.745997   4.335927   8.991979
    46  O    6.401248   2.871421   6.025236   4.797901   6.659985
    47  H    6.015386   2.809485   5.913310   4.959093   7.286459
    48  H    7.173821   3.460057   6.929143   5.696833   6.676087
    49  Mn   6.268611   3.217723   5.054997   3.250215   6.047963
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769764   0.000000
    33  H    2.498877   3.100273   0.000000
    34  H    2.501858   2.556391   1.756780   0.000000
    35  H    4.724336   4.510469   2.854510   3.945527   0.000000
    36  H    4.309061   3.034595   3.833840   2.733445   4.219873
    37  H    6.375431   5.034984   5.404428   4.911836   4.248896
    38  H    8.424354   6.728366   8.513058   8.044436   7.326606
    39  H    9.027277   7.461909   9.061542   8.915777   7.501619
    40  H   10.018638   8.335658  10.197740   9.786269   8.874821
    41  H   10.947359   9.371934  10.564023  10.365132   8.681157
    42  H   10.461006   8.805564  10.102438   9.634732   8.531137
    43  H    7.338561   5.922442   6.801148   6.805764   4.964825
    44  H   11.152825   9.722162  10.160321   9.989177   8.049636
    45  H   10.237289   9.093445   8.763614   8.861625   6.400632
    46  O    7.782606   7.337452   5.692971   6.454239   3.151368
    47  H    8.453065   8.112743   6.331600   7.247785   3.747881
    48  H    7.601943   7.251613   5.362716   6.043959   3.185728
    49  Mn   7.378036   6.523990   5.788760   6.274098   3.192530
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562340   0.000000
    38  H    5.631486   4.322408   0.000000
    39  H    6.766329   5.292841   1.783184   0.000000
    40  H    7.396940   5.989722   1.767846   1.767285   0.000000
    41  H    7.967362   5.888589   3.093532   2.536999   2.487989
    42  H    7.041221   5.045579   2.535630   3.093788   2.488677
    43  H    4.795749   3.018803   2.762553   2.717797   4.044406
    44  H    7.638865   5.132477   4.727880   4.755840   4.991709
    45  H    6.963181   4.460510   5.971383   5.987741   6.766777
    46  O    5.941812   4.639880   7.897669   7.927139   9.228637
    47  H    6.885883   5.580314   8.623378   8.498122   9.865003
    48  H    5.716705   4.671740   8.328140   8.535447   9.752501
    49  Mn   5.062115   3.272090   5.900335   5.887471   7.192817
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759685   0.000000
    43  H    3.814792   3.845410   0.000000
    44  H    2.899772   2.855079   4.226095   0.000000
    45  H    4.950239   4.930568   4.251287   2.554663   0.000000
    46  O    8.186870   8.157801   5.299020   6.650702   4.346205
    47  H    8.688218   8.808288   5.958424   7.120192   4.736782
    48  H    8.807145   8.608131   5.849841   7.164908   4.852900
    49  Mn   6.246765   6.257810   3.272977   5.091464   3.268982
                   46         47         48         49
    46  O    0.000000
    47  H    0.977973   0.000000
    48  H    0.978005   1.615362   0.000000
    49  Mn   2.044498   2.725285   2.710741   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.352701   -2.779132   -2.118951
      2          6           0        3.900789   -3.265322   -0.714115
      3          6           0        2.554269   -2.730635   -0.313786
      4          6           0        2.184952   -1.702074    0.535782
      5          7           0        1.344175   -3.208038   -0.841600
      6          6           0        0.305012   -2.488922   -0.328210
      7          7           0        0.782968   -1.554393    0.520696
      8          6           0        2.888167    4.061425   -2.036592
      9          6           0        2.667099    4.160777   -0.501910
     10          6           0        1.559799    3.268897   -0.014123
     11          6           0        1.575834    1.997611    0.533349
     12          7           0        0.198562    3.596116   -0.115544
     13          6           0       -0.557971    2.559770    0.348402
     14          7           0        0.254699    1.560200    0.753932
     15          6           0       -4.262311    0.042324   -3.092775
     16          6           0       -4.900128   -0.408219   -1.762266
     17          6           0       -3.921875   -0.460550   -0.618747
     18          6           0       -2.559473   -0.215197   -0.540173
     19          7           0       -4.298623   -0.807112    0.689022
     20          6           0       -3.205817   -0.768815    1.504647
     21          7           0       -2.118107   -0.408589    0.787229
     22          1           0        5.343712   -3.184190   -2.348743
     23          1           0        4.414681   -1.685422   -2.158712
     24          1           0        3.666895   -3.113231   -2.907687
     25          1           0        4.635330   -2.947727    0.034076
     26          1           0        3.888940   -4.363537   -0.690084
     27          1           0        2.825219   -1.074113    1.132830
     28          1           0        1.257170   -3.978436   -1.496144
     29          1           0       -0.731986   -2.654369   -0.569816
     30          1           0        3.144539    3.037865   -2.333709
     31          1           0        3.711755    4.718399   -2.335408
     32          1           0        1.996714    4.369009   -2.597379
     33          1           0        3.591354    3.882625    0.016478
     34          1           0        2.458016    5.202993   -0.225290
     35          1           0        2.430996    1.380823    0.753215
     36          1           0       -0.165118    4.474420   -0.470378
     37          1           0       -1.635088    2.556484    0.381855
     38          1           0       -3.842820    1.053129   -3.016535
     39          1           0       -3.469232   -0.644776   -3.413145
     40          1           0       -5.021631    0.058643   -3.880643
     41          1           0       -5.354791   -1.401013   -1.893560
     42          1           0       -5.721902    0.274893   -1.502330
     43          1           0       -1.885407    0.080569   -1.327049
     44          1           0       -5.240455   -1.046738    0.982218
     45          1           0       -3.231713   -0.993718    2.559699
     46          8           0        0.987914   -0.116655    3.120956
     47          1           0        1.399917   -0.894444    3.547253
     48          1           0        1.190944    0.706151    3.609078
     49         25           0       -0.247654   -0.190398    1.493717
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066022      0.1614281      0.1235635
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1334200555 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000002   -0.000001    0.000060 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9867 S= 0.6121
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850537     A.U. after   21 cycles
            NFock= 21  Conv=0.66D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9867 S= 0.6121
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9867,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000489    0.000002342   -0.000005697
      3        6           0.000001431   -0.000004771    0.000005657
      4        6           0.000004205   -0.000000473   -0.000003670
      5        7          -0.000005705    0.000002425   -0.000003203
      6        6           0.000007900    0.000004845    0.000004713
      7        7          -0.000007047   -0.000013053    0.000006132
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000869   -0.000003398    0.000000165
     10        6           0.000001184    0.000000397    0.000009936
     11        6           0.000003257    0.000002494   -0.000006282
     12        7           0.000000600   -0.000003392   -0.000001649
     13        6           0.000007425    0.000000394    0.000002792
     14        7          -0.000015981    0.000007002   -0.000004116
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000005478   -0.000001850   -0.000000590
     17        6          -0.000019746    0.000003217    0.000017322
     18        6           0.000008778   -0.000000560    0.000001207
     19        7           0.000004625    0.000001553   -0.000011136
     20        6          -0.000002645    0.000003908    0.000001992
     21        7           0.000006696   -0.000017724   -0.000002313
     22        1          -0.000000293    0.000000073    0.000000306
     23        1           0.000000058   -0.000000423   -0.000000697
     24        1           0.000000449   -0.000000396   -0.000000557
     25        1           0.000000098   -0.000001069   -0.000000599
     26        1          -0.000000439    0.000000516    0.000001817
     27        1          -0.000002603    0.000000367    0.000000624
     28        1           0.000001503    0.000000145   -0.000001463
     29        1           0.000000497   -0.000001330   -0.000001723
     30        1           0.000000384    0.000000328    0.000000472
     31        1          -0.000000016    0.000000499    0.000000228
     32        1          -0.000000083    0.000000673    0.000000387
     33        1           0.000000254   -0.000002490    0.000000457
     34        1          -0.000001479    0.000000507   -0.000002273
     35        1          -0.000001559   -0.000001201    0.000003886
     36        1           0.000001115   -0.000000800   -0.000000501
     37        1           0.000001002   -0.000000486   -0.000001053
     38        1          -0.000000409   -0.000000482    0.000000009
     39        1          -0.000000567    0.000000163    0.000000074
     40        1          -0.000000233   -0.000000020    0.000000539
     41        1          -0.000000819   -0.000000847   -0.000000459
     42        1          -0.000000504    0.000000063   -0.000001089
     43        1          -0.000000518    0.000002035   -0.000000107
     44        1          -0.000000833    0.000000559    0.000001207
     45        1          -0.000000631   -0.000000776   -0.000000558
     46        8           0.000005545   -0.000021982    0.000026292
     47        1           0.000000484    0.000002774   -0.000005551
     48        1          -0.000003212    0.000013659   -0.000010171
     49       25           0.000002191    0.000023233   -0.000019061
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026292 RMS     0.000005824

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000017178 RMS     0.000002729
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22
 DE= -7.54D-08 DEPred=-3.79D-08 R= 1.99D+00
 Trust test= 1.99D+00 RLast= 3.45D-03 DXMaxT set to 1.43D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00085   0.00199   0.00230   0.00230   0.00233
     Eigenvalues ---    0.00392   0.00586   0.00946   0.00967   0.01264
     Eigenvalues ---    0.01327   0.01461   0.01576   0.01651   0.01845
     Eigenvalues ---    0.01902   0.01903   0.01912   0.01928   0.01971
     Eigenvalues ---    0.02063   0.02115   0.02236   0.02268   0.02273
     Eigenvalues ---    0.02602   0.02824   0.03188   0.03967   0.04002
     Eigenvalues ---    0.04114   0.04226   0.04405   0.04525   0.04797
     Eigenvalues ---    0.04948   0.05302   0.05325   0.05336   0.05344
     Eigenvalues ---    0.05355   0.05394   0.05560   0.05562   0.05569
     Eigenvalues ---    0.07907   0.09271   0.09453   0.09477   0.09574
     Eigenvalues ---    0.10381   0.12834   0.12884   0.12977   0.13056
     Eigenvalues ---    0.14729   0.15525   0.15778   0.15975   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16010   0.16014   0.16018   0.16039
     Eigenvalues ---    0.16111   0.16151   0.17730   0.20296   0.22016
     Eigenvalues ---    0.22424   0.22726   0.22831   0.23006   0.23490
     Eigenvalues ---    0.23565   0.23628   0.24248   0.24878   0.25009
     Eigenvalues ---    0.26542   0.27336   0.27358   0.28187   0.31739
     Eigenvalues ---    0.31920   0.32018   0.33738   0.33749   0.33874
     Eigenvalues ---    0.33881   0.33965   0.33974   0.33979   0.33992
     Eigenvalues ---    0.34071   0.34124   0.34193   0.34200   0.34249
     Eigenvalues ---    0.34271   0.34331   0.36161   0.36224   0.36340
     Eigenvalues ---    0.36344   0.36384   0.36456   0.38883   0.39530
     Eigenvalues ---    0.39993   0.42769   0.42899   0.43147   0.45113
     Eigenvalues ---    0.45145   0.45152   0.45202   0.45349   0.46129
     Eigenvalues ---    0.50329   0.50536   0.51433   0.51568   0.53311
     Eigenvalues ---    0.53429   0.53550   0.587871000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-5.18559202D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40088   -0.31907   -0.17638    0.07951    0.01507
 Iteration  1 RMS(Cart)=  0.00071934 RMS(Int)=  0.00000023
 Iteration  2 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93618   0.00000   0.00000   0.00000   0.00001   2.93619
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07359   0.00000   0.00000   0.00000   0.00000   2.07359
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07594   0.00000   0.00000   0.00000   0.00000   2.07594
    R8        2.61582   0.00000  -0.00001   0.00000  -0.00001   2.61581
    R9        2.65291   0.00000   0.00000   0.00000  -0.00001   2.65291
   R10        2.66417   0.00000   0.00000   0.00000   0.00000   2.66417
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57763   0.00000   0.00000   0.00001   0.00001   2.57764
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55108   0.00000  -0.00001   0.00000  -0.00001   2.55107
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71726   0.00001  -0.00001   0.00003   0.00003   3.71728
   R17        2.93607   0.00000   0.00000  -0.00001  -0.00001   2.93607
   R18        2.07154   0.00000   0.00000   0.00000   0.00000   2.07154
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R21        2.84057   0.00000   0.00000   0.00000   0.00000   2.84056
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07039
   R23        2.07565   0.00000   0.00000   0.00000   0.00000   2.07565
   R24        2.61586   0.00000  -0.00001   0.00000  -0.00001   2.61585
   R25        2.65258   0.00000   0.00001   0.00000   0.00001   2.65259
   R26        2.66269  -0.00001   0.00000  -0.00001   0.00000   2.66269
   R27        2.03536   0.00000   0.00000   0.00000   0.00000   2.03536
   R28        2.57835   0.00000   0.00000   0.00000   0.00000   2.57835
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55220   0.00000   0.00000   0.00000   0.00000   2.55220
   R31        2.03645   0.00000   0.00000   0.00000   0.00000   2.03645
   R32        3.71476   0.00000  -0.00002   0.00002   0.00000   3.71476
   R33        2.91536   0.00000  -0.00001   0.00000  -0.00001   2.91535
   R34        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84550   0.00000   0.00000   0.00000   0.00001   2.84551
   R38        2.07835   0.00000   0.00000   0.00000   0.00000   2.07835
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62019  -0.00001   0.00000  -0.00001  -0.00001   2.62019
   R41        2.65391   0.00001   0.00000   0.00001   0.00002   2.65392
   R42        2.66860   0.00001   0.00001   0.00001   0.00002   2.66862
   R43        2.03619   0.00000   0.00000   0.00000   0.00000   2.03619
   R44        2.57789   0.00000   0.00000   0.00000  -0.00001   2.57789
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55467  -0.00001  -0.00001   0.00000  -0.00001   2.55466
   R47        2.03914   0.00000   0.00000   0.00000   0.00000   2.03914
   R48        3.80081   0.00000   0.00005   0.00001   0.00006   3.80086
   R49        1.84810   0.00000   0.00000   0.00000   0.00001   1.84811
   R50        1.84816   0.00002  -0.00001   0.00002   0.00001   1.84817
   R51        3.86354  -0.00001  -0.00027   0.00004  -0.00024   3.86331
    A1        1.91477   0.00000   0.00000   0.00001   0.00000   1.91477
    A2        1.94062   0.00000   0.00000   0.00000   0.00000   1.94061
    A3        1.95288   0.00000   0.00000  -0.00001   0.00000   1.95287
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87777   0.00000   0.00000   0.00000   0.00000   1.87777
    A6        1.88920   0.00000   0.00000   0.00000   0.00000   1.88921
    A7        1.97149   0.00000  -0.00002  -0.00001  -0.00003   1.97146
    A8        1.90897   0.00000   0.00000   0.00000   0.00000   1.90896
    A9        1.91318   0.00000   0.00001   0.00000   0.00001   1.91319
   A10        1.89191   0.00000   0.00000   0.00000   0.00000   1.89192
   A11        1.91785   0.00000   0.00001   0.00001   0.00002   1.91787
   A12        1.85678   0.00000   0.00000   0.00000   0.00000   1.85678
   A13        2.30070  -0.00001  -0.00002  -0.00001  -0.00004   2.30067
   A14        2.15446   0.00001   0.00001   0.00002   0.00004   2.15450
   A15        1.82705   0.00000   0.00000  -0.00001  -0.00001   1.82705
   A16        1.91409   0.00000   0.00000   0.00000   0.00000   1.91409
   A17        2.23275   0.00000  -0.00003   0.00000  -0.00003   2.23272
   A18        2.13631   0.00000   0.00003   0.00000   0.00003   2.13634
   A19        1.91335   0.00000   0.00000   0.00001   0.00001   1.91336
   A20        2.18298   0.00000   0.00001  -0.00001   0.00001   2.18299
   A21        2.18679   0.00000  -0.00001  -0.00001  -0.00002   2.18677
   A22        1.90913   0.00000   0.00000  -0.00001  -0.00002   1.90911
   A23        2.17466   0.00000   0.00000   0.00001   0.00000   2.17467
   A24        2.19939   0.00000   0.00000   0.00001   0.00001   2.19940
   A25        1.86115   0.00000   0.00000   0.00001   0.00001   1.86116
   A26        2.19983   0.00000  -0.00002  -0.00002  -0.00003   2.19980
   A27        2.22128   0.00000   0.00002   0.00001   0.00002   2.22130
   A28        1.93982   0.00000   0.00000   0.00001   0.00001   1.93983
   A29        1.91578   0.00000   0.00000   0.00000  -0.00001   1.91577
   A30        1.95124   0.00000   0.00001   0.00000   0.00001   1.95125
   A31        1.88633   0.00000   0.00000   0.00000   0.00001   1.88634
   A32        1.88941   0.00000   0.00000   0.00000   0.00000   1.88941
   A33        1.87907   0.00000  -0.00001  -0.00001  -0.00002   1.87905
   A34        1.96861   0.00000   0.00001   0.00002   0.00004   1.96865
   A35        1.90826   0.00000  -0.00001   0.00000  -0.00001   1.90825
   A36        1.91401   0.00000   0.00001   0.00000   0.00000   1.91402
   A37        1.89364   0.00000  -0.00001  -0.00003  -0.00004   1.89359
   A38        1.91882   0.00000   0.00001   0.00000   0.00001   1.91884
   A39        1.85701   0.00000   0.00000   0.00000  -0.00001   1.85700
   A40        2.29792  -0.00001  -0.00001  -0.00002  -0.00004   2.29788
   A41        2.15629   0.00001   0.00002   0.00003   0.00005   2.15634
   A42        1.82751   0.00000   0.00000   0.00000   0.00000   1.82750
   A43        1.91363   0.00000   0.00001   0.00000   0.00000   1.91363
   A44        2.23427   0.00000  -0.00004   0.00000  -0.00004   2.23423
   A45        2.13497   0.00000   0.00003   0.00000   0.00003   2.13500
   A46        1.91355   0.00000   0.00000   0.00001   0.00000   1.91355
   A47        2.18294   0.00000   0.00001   0.00000   0.00001   2.18295
   A48        2.18664   0.00000   0.00000  -0.00001  -0.00001   2.18662
   A49        1.90775   0.00000   0.00001  -0.00001  -0.00001   1.90775
   A50        2.17375   0.00000   0.00000   0.00001   0.00001   2.17376
   A51        2.20168   0.00000  -0.00001   0.00001   0.00000   2.20167
   A52        1.86234   0.00000  -0.00001   0.00001   0.00000   1.86234
   A53        2.18337   0.00001   0.00004   0.00001   0.00006   2.18343
   A54        2.23741  -0.00001  -0.00004  -0.00003  -0.00006   2.23735
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94683
   A56        1.94743   0.00000   0.00000   0.00000   0.00000   1.94743
   A57        1.91601   0.00000   0.00000   0.00001   0.00000   1.91601
   A58        1.89749   0.00000  -0.00001   0.00000  -0.00001   1.89748
   A59        1.87718   0.00000   0.00000   0.00000   0.00001   1.87719
   A60        1.87620   0.00000  -0.00001   0.00000  -0.00001   1.87619
   A61        1.97850   0.00000   0.00003   0.00001   0.00003   1.97854
   A62        1.90877   0.00000  -0.00001   0.00000  -0.00001   1.90876
   A63        1.90854   0.00000   0.00000   0.00000   0.00000   1.90855
   A64        1.90483   0.00000  -0.00002  -0.00001  -0.00002   1.90481
   A65        1.90449   0.00000  -0.00001   0.00000  -0.00001   1.90448
   A66        1.85460   0.00000   0.00000   0.00000   0.00000   1.85460
   A67        2.31209   0.00001   0.00004   0.00003   0.00007   2.31216
   A68        2.14298  -0.00001  -0.00005  -0.00002  -0.00006   2.14292
   A69        1.82812   0.00000   0.00000  -0.00001  -0.00001   1.82811
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24193   0.00000   0.00000   0.00000   0.00000   2.24193
   A72        2.12764   0.00000   0.00001   0.00000   0.00000   2.12765
   A73        1.91233   0.00000   0.00000   0.00001   0.00001   1.91234
   A74        2.18477   0.00000   0.00000  -0.00001  -0.00001   2.18476
   A75        2.18609   0.00000   0.00000   0.00000   0.00000   2.18608
   A76        1.91212   0.00000   0.00000  -0.00001  -0.00001   1.91211
   A77        2.16459   0.00000   0.00000   0.00001   0.00001   2.16460
   A78        2.20647   0.00000   0.00000   0.00000   0.00000   2.20647
   A79        1.85860   0.00000   0.00000   0.00001   0.00001   1.85861
   A80        2.22179   0.00000   0.00000   0.00001   0.00002   2.22181
   A81        2.20278   0.00000   0.00000  -0.00002  -0.00002   2.20276
   A82        1.94345   0.00000  -0.00005  -0.00001  -0.00005   1.94339
   A83        2.18077   0.00001   0.00002   0.00006   0.00008   2.18086
   A84        2.15681   0.00000   0.00005  -0.00007  -0.00002   2.15679
   A85        1.87283   0.00000  -0.00011  -0.00005  -0.00016   1.87268
   A86        1.81138  -0.00001   0.00001  -0.00002   0.00000   1.81138
   A87        1.67305   0.00000   0.00001   0.00004   0.00004   1.67309
   A88        1.77427   0.00000   0.00003   0.00004   0.00007   1.77434
   A89        1.68401   0.00000  -0.00007   0.00000  -0.00007   1.68394
   A90        2.57830   0.00001   0.00006  -0.00003   0.00002   2.57833
    D1        3.12428   0.00000  -0.00002   0.00001  -0.00001   3.12426
    D2        1.01559   0.00000  -0.00001   0.00001   0.00000   1.01559
    D3       -1.01394   0.00000  -0.00001   0.00001   0.00000  -1.01395
    D4        1.03867   0.00000  -0.00002   0.00001  -0.00002   1.03865
    D5       -1.07002   0.00000  -0.00001   0.00001   0.00000  -1.07002
    D6       -3.09955   0.00000  -0.00002   0.00001  -0.00001  -3.09956
    D7       -1.07618   0.00000  -0.00003   0.00001  -0.00002  -1.07620
    D8        3.09831   0.00000  -0.00001   0.00001   0.00000   3.09831
    D9        1.06878   0.00000  -0.00002   0.00001   0.00000   1.06877
   D10       -1.77614   0.00000   0.00010   0.00019   0.00029  -1.77585
   D11        1.31047   0.00000   0.00004   0.00016   0.00020   1.31067
   D12        0.34222   0.00000   0.00009   0.00019   0.00027   0.34250
   D13       -2.85435   0.00000   0.00003   0.00015   0.00018  -2.85417
   D14        2.36468   0.00000   0.00009   0.00019   0.00029   2.36497
   D15       -0.83189   0.00000   0.00003   0.00016   0.00019  -0.83170
   D16        3.09034   0.00000  -0.00005  -0.00003  -0.00008   3.09026
   D17       -0.04272   0.00000  -0.00002  -0.00004  -0.00006  -0.04278
   D18       -0.00383   0.00000   0.00000   0.00000   0.00000  -0.00383
   D19       -3.13689   0.00000   0.00003  -0.00001   0.00002  -3.13687
   D20       -3.09623   0.00000   0.00006   0.00000   0.00006  -3.09617
   D21        0.05776   0.00000   0.00006   0.00003   0.00009   0.05785
   D22        0.00301   0.00000   0.00002  -0.00003  -0.00001   0.00300
   D23       -3.12619   0.00000   0.00001   0.00000   0.00002  -3.12617
   D24        0.00330   0.00000  -0.00001   0.00003   0.00002   0.00332
   D25       -3.09475   0.00000  -0.00010   0.00004  -0.00005  -3.09480
   D26        3.13692   0.00000  -0.00004   0.00004  -0.00001   3.13692
   D27        0.03888   0.00000  -0.00013   0.00005  -0.00008   0.03880
   D28       -0.00106   0.00000  -0.00002   0.00005   0.00003  -0.00104
   D29       -3.13980   0.00000   0.00002   0.00002   0.00005  -3.13975
   D30        3.12811   0.00000  -0.00002   0.00001  -0.00001   3.12810
   D31       -0.01064   0.00000   0.00003  -0.00001   0.00002  -0.01062
   D32       -0.00134   0.00000   0.00002  -0.00005  -0.00003  -0.00136
   D33        3.09601   0.00000   0.00011  -0.00006   0.00004   3.09605
   D34        3.13736   0.00000  -0.00003  -0.00002  -0.00005   3.13731
   D35       -0.04848   0.00000   0.00006  -0.00004   0.00002  -0.04846
   D36        1.12648   0.00000   0.00002   0.00003   0.00005   1.12653
   D37        2.99607   0.00000   0.00001   0.00005   0.00007   2.99614
   D38       -0.59581   0.00000   0.00010   0.00003   0.00013  -0.59568
   D39       -1.96268   0.00000  -0.00009   0.00005  -0.00004  -1.96271
   D40       -0.09308   0.00000  -0.00009   0.00007  -0.00002  -0.09310
   D41        2.59822   0.00000   0.00000   0.00005   0.00005   2.59826
   D42       -1.04236   0.00000   0.00006   0.00008   0.00014  -1.04223
   D43        1.06613   0.00000   0.00004   0.00006   0.00010   1.06623
   D44        3.09600   0.00000   0.00003   0.00006   0.00009   3.09609
   D45       -3.12815   0.00000   0.00005   0.00007   0.00013  -3.12803
   D46       -1.01966   0.00000   0.00004   0.00005   0.00009  -1.01957
   D47        1.01021   0.00000   0.00003   0.00005   0.00008   1.01029
   D48        1.07106   0.00000   0.00006   0.00008   0.00015   1.07121
   D49       -3.10363   0.00000   0.00005   0.00006   0.00011  -3.10352
   D50       -1.07376   0.00000   0.00004   0.00006   0.00010  -1.07366
   D51        1.67664   0.00000   0.00038   0.00052   0.00090   1.67754
   D52       -1.39740   0.00000   0.00032   0.00044   0.00076  -1.39664
   D53       -0.44017   0.00000   0.00040   0.00052   0.00092  -0.43926
   D54        2.76897   0.00000   0.00033   0.00044   0.00078   2.76975
   D55       -2.46441   0.00000   0.00041   0.00054   0.00094  -2.46347
   D56        0.74474   0.00000   0.00034   0.00046   0.00080   0.74554
   D57       -3.07897   0.00000  -0.00003  -0.00007  -0.00010  -3.07907
   D58        0.03538   0.00000  -0.00009  -0.00009  -0.00019   0.03519
   D59        0.00442   0.00000   0.00003   0.00000   0.00003   0.00445
   D60        3.11877   0.00000  -0.00004  -0.00003  -0.00007   3.11871
   D61        3.08604   0.00000   0.00002   0.00005   0.00007   3.08611
   D62       -0.06669   0.00000   0.00003   0.00006   0.00008  -0.06660
   D63       -0.00339   0.00000  -0.00003  -0.00001  -0.00004  -0.00343
   D64        3.12706   0.00000  -0.00002   0.00000  -0.00002   3.12704
   D65       -0.00391   0.00000  -0.00002   0.00002  -0.00001  -0.00391
   D66        3.12627   0.00000  -0.00003  -0.00003  -0.00006   3.12622
   D67       -3.12010   0.00000   0.00004   0.00004   0.00008  -3.12002
   D68        0.01008   0.00000   0.00004  -0.00001   0.00003   0.01011
   D69        0.00107   0.00000   0.00002   0.00002   0.00004   0.00111
   D70        3.13982   0.00000   0.00004   0.00001   0.00005   3.13987
   D71       -3.12935   0.00000   0.00001   0.00001   0.00002  -3.12933
   D72        0.00939   0.00000   0.00004   0.00000   0.00003   0.00943
   D73        0.00169   0.00000   0.00000  -0.00002  -0.00002   0.00167
   D74       -3.12802   0.00000   0.00001   0.00003   0.00003  -3.12799
   D75       -3.13700   0.00000  -0.00002  -0.00001  -0.00004  -3.13703
   D76        0.01648   0.00000  -0.00002   0.00004   0.00002   0.01650
   D77       -0.83468   0.00000   0.00015   0.00016   0.00031  -0.83437
   D78       -2.73027   0.00001   0.00016   0.00018   0.00034  -2.72993
   D79        0.87963   0.00000   0.00012   0.00019   0.00031   0.87994
   D80        2.29300   0.00000   0.00014   0.00011   0.00025   2.29325
   D81        0.39741   0.00001   0.00015   0.00012   0.00028   0.39769
   D82       -2.27587   0.00000   0.00011   0.00014   0.00025  -2.27562
   D83       -1.06356   0.00000   0.00000   0.00000   0.00000  -1.06355
   D84        3.08982   0.00000   0.00001   0.00001   0.00002   3.08984
   D85        1.06564   0.00000   0.00001   0.00001   0.00002   1.06566
   D86        1.06252   0.00000   0.00000   0.00000   0.00000   1.06252
   D87       -1.06728   0.00000   0.00001   0.00001   0.00001  -1.06727
   D88       -3.09146   0.00000   0.00001   0.00000   0.00001  -3.09145
   D89        3.14065   0.00000  -0.00001   0.00000  -0.00001   3.14064
   D90        1.01084   0.00000   0.00000   0.00001   0.00001   1.01085
   D91       -1.01333   0.00000   0.00000   0.00000   0.00001  -1.01333
   D92       -0.03279   0.00000  -0.00018  -0.00013  -0.00030  -0.03309
   D93        3.10820   0.00000  -0.00015  -0.00010  -0.00025   3.10795
   D94        2.09921   0.00000  -0.00018  -0.00013  -0.00031   2.09890
   D95       -1.04299   0.00000  -0.00015  -0.00011  -0.00025  -1.04324
   D96       -2.16425   0.00000  -0.00019  -0.00013  -0.00032  -2.16457
   D97        0.97674   0.00000  -0.00016  -0.00011  -0.00027   0.97647
   D98        3.14102   0.00000   0.00004   0.00004   0.00008   3.14110
   D99        0.00092   0.00000   0.00006   0.00007   0.00013   0.00105
   D100      -0.00004   0.00000   0.00002   0.00001   0.00003  -0.00001
   D101      -3.14015   0.00000   0.00004   0.00005   0.00008  -3.14007
   D102       3.14150   0.00000  -0.00004  -0.00002  -0.00006   3.14145
   D103      -0.00283   0.00000  -0.00001  -0.00002  -0.00003  -0.00286
   D104      -0.00055   0.00000  -0.00002   0.00000  -0.00002  -0.00056
   D105       3.13830   0.00000   0.00001   0.00000   0.00002   3.13832
   D106       0.00062   0.00000  -0.00001  -0.00003  -0.00003   0.00058
   D107      -3.13750   0.00000  -0.00002  -0.00004  -0.00006  -3.13756
   D108       3.14084   0.00000  -0.00003  -0.00006  -0.00008   3.14075
   D109       0.00272   0.00000  -0.00004  -0.00007  -0.00011   0.00261
   D110       0.00097   0.00000   0.00001  -0.00002   0.00000   0.00096
   D111       3.14008   0.00000   0.00003   0.00001   0.00004   3.14012
   D112      -3.13788   0.00000  -0.00002  -0.00002  -0.00004  -3.13792
   D113       0.00123   0.00000   0.00000   0.00001   0.00001   0.00124
   D114      -0.00096   0.00000   0.00000   0.00003   0.00002  -0.00094
   D115       3.13721   0.00000   0.00001   0.00004   0.00005   3.13725
   D116      -3.14000   0.00000  -0.00002   0.00000  -0.00002  -3.14002
   D117      -0.00183   0.00000  -0.00001   0.00001   0.00000  -0.00183
   D118      -1.09971   0.00000   0.00024   0.00013   0.00037  -1.09934
   D119       0.84295   0.00000   0.00014   0.00009   0.00023   0.84318
   D120       2.98743   0.00000   0.00011   0.00013   0.00024   2.98767
   D121       2.04601   0.00000   0.00023   0.00012   0.00034   2.04636
   D122      -2.29451   0.00000   0.00013   0.00007   0.00020  -2.29431
   D123      -0.15003   0.00000   0.00010   0.00011   0.00021  -0.14982
   D124      -0.71619   0.00000   0.00014  -0.00037  -0.00023  -0.71642
   D125      -2.60493   0.00000   0.00026  -0.00032  -0.00006  -2.60500
   D126       1.51198   0.00000   0.00027  -0.00038  -0.00011   1.51187
   D127       2.50211   0.00000  -0.00025  -0.00021  -0.00047   2.50164
   D128       0.61336   0.00000  -0.00014  -0.00017  -0.00031   0.61306
   D129      -1.55290   0.00000  -0.00013  -0.00022  -0.00035  -1.55326
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.004103     0.001800     NO 
 RMS     Displacement     0.000719     0.001200     YES
 Predicted change in Energy=-1.631660D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.962669   -3.333125    0.336236
      3          6           0       -2.612008   -2.761535    0.007192
      4          6           0       -2.229929   -1.695694   -0.789105
      5          7           0       -1.413982   -3.238327    0.562371
      6          6           0       -0.369551   -2.483228    0.115651
      7          7           0       -0.832366   -1.525426   -0.715514
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.856151    4.114420    0.446876
     10          6           0       -1.715544    3.260293   -0.031633
     11          6           0       -1.688265    2.010491   -0.626095
     12          7           0       -0.365138    3.606264    0.132844
     13          6           0        0.426703    2.600997   -0.340471
     14          7           0       -0.352165    1.603947   -0.813006
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740495   -0.372653    1.821447
     17          6           0        3.806453   -0.397677    0.640640
     18          6           0        2.443703   -0.172256    0.519818
     19          7           0        4.237748   -0.687922   -0.663993
     20          6           0        3.175499   -0.636875   -1.518364
     21          7           0        2.055545   -0.322395   -0.829633
     22          1           0       -5.466708   -3.337194    1.916899
     23          1           0       -4.558330   -1.817166    1.817480
     24          1           0       -3.813419   -3.259428    2.541204
     25          1           0       -4.674422   -2.999956   -0.427056
     26          1           0       -3.930188   -4.429320    0.272271
     27          1           0       -2.858780   -1.056398   -1.386259
     28          1           0       -1.337508   -4.031305    1.190739
     29          1           0        0.660561   -2.640451    0.389996
     30          1           0       -3.379197    2.916399    2.217622
     31          1           0       -3.977199    4.585708    2.259353
     32          1           0       -2.266684    4.256435    2.571998
     33          1           0       -3.755582    3.839881   -0.115257
     34          1           0       -2.656408    5.169596    0.216315
     35          1           0       -2.523408    1.388171   -0.900545
     36          1           0       -0.030804    4.476537    0.533385
     37          1           0        1.504205    2.617033   -0.333547
     38          1           0        3.611500    1.022539    3.088501
     39          1           0        3.253794   -0.695080    3.407190
     40          1           0        4.774995    0.015507    3.958825
     41          1           0        5.207590   -1.362116    1.932724
     42          1           0        5.559043    0.333214    1.618344
     43          1           0        1.735630    0.082160    1.291131
     44          1           0        5.194002   -0.900504   -0.930106
     45          1           0        3.244644   -0.821063   -2.579346
     46          8           0       -0.966392    0.005801   -3.266528
     47          1           0       -1.348144   -0.762025   -3.736789
     48          1           0       -1.166199    0.843022   -3.730896
     49         25           0        0.208970   -0.108814   -1.597740
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553762   0.000000
     3  C    2.548573   1.503087   0.000000
     4  C    3.592441   2.636277   1.384229   0.000000
     5  N    3.296585   2.560455   1.403859   2.207255   0.000000
     6  C    4.435648   3.698849   2.262263   2.213550   1.364027
     7  N    4.605393   3.764671   2.284162   1.409820   2.214790
     8  C    6.996060   7.514159   7.015576   6.351132   7.527327
     9  C    7.321198   7.530110   6.894323   5.973042   7.493736
    10  C    6.985362   6.975533   6.088314   5.039858   6.532675
    11  C    6.127909   5.886699   4.901691   3.749103   5.388670
    12  N    7.867914   7.819125   6.753745   5.695454   6.937794
    13  C    7.661596   7.412039   6.173441   5.071540   6.188776
    14  N    6.623430   6.223438   4.983678   3.796604   5.144583
    15  C    9.117422   9.123246   7.866190   7.601123   6.860232
    16  C    9.558350   9.312106   7.940880   7.559910   6.904705
    17  C    8.723194   8.310763   6.869187   6.337739   5.943767
    18  C    7.539358   7.146075   5.703276   5.086943   4.927914
    19  N    9.307066   8.674353   7.188151   6.546916   6.320648
    20  C    8.620083   7.852563   6.351121   5.556220   5.671009
    21  N    7.479060   6.829542   5.332516   4.500320   4.741091
    22  H    1.094980   2.181891   3.482482   4.526999   4.274239
    23  H    1.096186   2.201597   2.820841   3.497212   3.671774
    24  H    1.097295   2.211242   2.848245   4.005454   3.110229
    25  H    2.178034   1.095540   2.121077   2.794230   3.415590
    26  H    2.183369   1.098540   2.142282   3.389706   2.798913
    27  H    3.976447   3.060890   2.215873   1.077378   3.262730
    28  H    3.377891   2.847648   2.153474   3.189244   1.014647
    29  H    5.316971   4.675140   3.297106   3.261561   2.165847
    30  H    5.945311   6.552603   6.141132   5.624289   6.669526
    31  H    7.527630   8.149019   7.804995   7.197365   8.406269
    32  H    7.542638   8.091750   7.479931   6.835657   7.806226
    33  H    7.034618   7.190185   6.700854   5.781374   7.486208
    34  H    8.418315   8.603312   7.934012   6.951616   8.506265
    35  H    5.406837   5.088393   4.248753   3.099802   4.977493
    36  H    8.702414   8.745814   7.702543   6.684427   7.837930
    37  H    8.400773   8.108002   6.781467   5.722841   6.603311
    38  H    9.091717   9.160503   7.908586   7.519769   7.056329
    39  H    8.210533   8.274502   7.087867   6.977202   6.029033
    40  H    9.951616  10.034104   8.825824   8.633656   7.773466
    41  H    9.807289   9.514584   8.173871   7.926937   7.017354
    42  H   10.545330  10.283425   8.884782   8.401213   7.905319
    43  H    6.907555   6.711676   5.351360   4.818071   4.634304
    44  H   10.229925   9.558551   8.079342   7.467729   7.166475
    45  H    9.088768   8.170461   6.689992   5.825882   6.116890
    46  O    6.772244   5.753782   4.591671   3.260251   5.038369
    47  H    6.661501   5.480495   4.428633   3.215295   4.961771
    48  H    7.412509   6.465448   5.390408   4.028739   5.928823
    49  Mn   6.396412   5.615960   4.191736   3.019985   4.134477
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349970   0.000000
     8  C    7.245770   6.520260   0.000000
     9  C    7.058460   6.103664   1.553699   0.000000
    10  C    5.900968   4.914346   2.546208   1.503160   0.000000
    11  C    4.741593   3.639129   3.548073   2.634719   1.384246
    12  N    6.089517   5.222284   3.337501   2.561638   1.403690
    13  C    5.166373   4.330505   4.451756   3.699661   2.262581
    14  N    4.191385   3.167503   4.580424   3.762941   2.283162
    15  C    5.908334   6.407908   8.270311   8.467442   7.334308
    16  C    5.785917   6.230717   8.983840   8.929295   7.636271
    17  C    4.697249   4.962823   8.296602   8.049029   6.657713
    18  C    3.663105   3.753630   7.085622   6.816845   5.420870
    19  N    5.005814   5.139078   9.098308   8.638283   7.171469
    20  C    4.318148   4.182951   8.544452   7.925767   6.428109
    21  N    3.382876   3.130548   7.281422   6.740887   5.262467
    22  H    5.473095   5.629319   7.656776   8.031347   7.835487
    23  H    4.570091   4.514862   5.947400   6.321367   6.105837
    24  H    4.283226   4.743380   7.268795   7.725038   7.316238
    25  H    4.369606   4.125390   7.515374   7.394878   6.935563
    26  H    4.060781   4.359452   8.590775   8.612755   8.007943
    27  H    3.238493   2.185461   6.035909   5.486142   4.666457
    28  H    2.118796   3.188793   8.221574   8.319402   7.403007
    29  H    1.077550   2.166625   7.769174   7.615694   6.375142
    30  H    6.529335   5.900800   1.096210   2.200994   2.818715
    31  H    8.220732   7.489043   1.095081   2.182644   3.481441
    32  H    7.419960   6.804036   1.097170   2.209928   2.841646
    33  H    7.176367   6.139383   2.177498   1.095601   2.122422
    34  H    7.987838   7.001339   2.183810   1.098386   2.142928
    35  H    4.545271   3.373856   3.896421   3.059199   2.216415
    36  H    6.980514   6.182702   3.455733   2.849771   2.153333
    37  H    5.452100   4.771313   5.345220   4.675888   3.297229
    38  H    6.080872   6.380486   7.437529   7.639924   6.566596
    39  H    5.211558   5.863691   8.028649   8.320228   7.222521
    40  H    6.890574   7.460992   9.054751   9.347153   8.281273
    41  H    5.971863   6.597037   9.889553   9.860229   8.553079
    42  H    6.733398   7.053477   9.421051   9.299750   8.013104
    43  H    3.520618   3.633945   6.256107   6.168982   4.874509
    44  H    5.878073   6.062482  10.063660   9.583868   8.115498
    45  H    4.805019   4.537842   9.172391   8.410512   6.910266
    46  O    4.241535   2.978304   6.904737   5.851608   4.649461
    47  H    4.331452   3.158625   7.613521   6.599762   5.481077
    48  H    5.147282   3.848834   6.783515   5.568820   4.453035
    49  Mn   2.984667   1.967102   6.354480   5.604563   4.184176
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207521   0.000000
    13  C    2.214355   1.364404   0.000000
    14  N    1.409034   2.214514   1.350567   0.000000
    15  C    7.145635   6.434455   5.648931   6.124581   0.000000
    16  C    7.280027   6.689592   5.667918   6.064856   1.542739
    17  C    6.131543   5.804444   4.623563   4.838770   2.547496
    18  C    4.811514   4.724040   3.535438   3.570462   3.079372
    19  N    6.511567   6.345198   5.044375   5.132462   3.876191
    20  C    5.609001   5.767740   4.407622   4.238305   4.786541
    21  N    4.415869   4.713854   3.382104   3.083526   4.456053
    22  H    7.024328   8.798891   8.665456   7.617468  10.160673
    23  H    5.372084   7.059352   7.001962   6.026218   8.896676
    24  H    6.505391   8.051619   7.786352   6.847148   8.535934
    25  H    5.836208   7.907310   7.576255   6.326673   9.893755
    26  H    6.877822   8.792021   8.293570   7.097915   9.571995
    27  H    3.369534   5.501485   5.026391   3.699889   8.326909
    28  H    6.318798   7.771557   7.031676   6.061515   7.012593
    29  H    5.308549   6.335585   5.297269   4.526340   5.108614
    30  H    3.430255   3.729178   4.596541   4.479973   8.024706
    31  H    4.494082   4.304456   5.485664   5.609916   9.275037
    32  H    3.950523   3.160391   4.298521   4.707370   7.625610
    33  H    2.807388   3.407528   4.367730   4.131526   9.278715
    34  H    3.409824   2.775048   4.051331   4.368397   8.946382
    35  H    1.077064   3.262814   3.238485   2.183694   7.834847
    36  H    3.189507   1.014686   2.119101   3.188701   6.581724
    37  H    3.262720   2.165765   1.077644   2.168486   5.030620
    38  H    6.546892   5.587951   4.938858   5.591998   1.097046
    39  H    6.929030   6.505349   5.735986   6.008205   1.097141
    40  H    8.171608   7.345245   6.639002   7.182011   1.094335
    41  H    8.091654   7.679822   6.612909   6.873678   2.171362
    42  H    7.770086   6.929321   5.943123   6.516794   2.171177
    43  H    4.372330   4.263116   3.274134   3.331984   2.961424
    44  H    7.478765   7.234975   5.944352   6.086539   4.329888
    45  H    6.013857   6.323584   4.966271   4.683766   5.838369
    46  O    3.392899   4.988042   4.151815   2.991842   8.136464
    47  H    4.180782   5.917965   5.098527   3.890798   8.776675
    48  H    3.357875   4.817228   4.137969   3.123418   8.665794
    49  Mn   3.005835   4.138396   2.995198   1.965765   6.100000
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505778   0.000000
    18  C    2.647574   1.386543   0.000000
    19  N    2.555301   1.404395   2.210411   0.000000
    20  C    3.697751   2.261994   2.214855   1.364158   0.000000
    21  N    3.773554   2.287586   1.412171   2.218797   1.351868
    22  H   10.629423   9.811276   8.633845  10.385380   9.684034
    23  H    9.410356   8.565600   7.308770   9.208903   8.504885
    24  H    9.056543   8.358482   7.264173   9.039205   8.497227
    25  H   10.029913   8.935159   7.717523   9.210234   8.270210
    26  H    9.697280   8.731865   7.668791   9.032709   8.251049
    27  H    8.276827   6.997683   5.703609   7.142699   6.050287
    28  H    7.122194   6.321882   5.444258   6.760305   6.263276
    29  H    4.882400   3.871628   3.047694   4.209458   3.739128
    30  H    8.769505   8.068676   6.806504   8.905767   8.339508
    31  H   10.038690   9.382942   8.178765  10.190313   9.628479
    32  H    8.431627   7.891381   6.783251   8.787829   8.384086
    33  H    9.678822   8.701302   7.411593   9.203013   8.369585
    34  H    9.381212   8.540676   7.391795   9.089271   8.410431
    35  H    7.954498   6.755120   5.396718   7.076677   6.079478
    36  H    6.923803   6.204354   5.266370   6.806312   6.374719
    37  H    4.904671   3.916358   3.064478   4.301648   3.845118
    38  H    2.196956   2.836731   3.064215   4.171220   4.915990
    39  H    2.197457   2.836844   3.044094   4.188407   4.926521
    40  H    2.172612   3.481256   4.158959   4.706793   5.743134
    41  H    1.099817   2.136073   3.324326   2.852731   4.070059
    42  H    1.099782   2.135808   3.341796   2.828003   4.057252
    43  H    3.085013   2.222992   1.077506   3.267435   3.237823
    44  H    2.838193   2.155312   3.193238   1.015101   2.118939
    45  H    4.669649   3.295936   3.266080   2.161610   1.079069
    46  O    7.655017   6.181327   5.098713   5.859822   4.541407
    47  H    8.253310   6.772334   5.731024   6.375716   5.039883
    48  H    8.197281   6.736240   5.668400   6.399400   5.092714
    49  Mn   5.682885   4.246843   3.079304   4.175920   3.014208
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556678   0.000000
    23  H    7.279072   1.773562   0.000000
    24  H    7.377902   1.768946   1.777299   0.000000
    25  H    7.254230   2.497113   2.539766   3.101487   0.000000
    26  H    7.342344   2.501687   3.099288   2.555453   1.756708
    27  H    4.999917   4.786875   3.705561   4.603221   2.827374
    28  H    5.417630   4.249635   3.958398   2.923985   3.849147
    29  H    2.967636   6.352976   5.472872   5.002732   5.409146
    30  H    7.022247   6.599664   4.894599   6.199524   6.608720
    31  H    8.368112   8.068971   6.444359   7.851906   8.077451
    32  H    7.156706   8.266348   6.535256   7.673431   8.212597
    33  H    7.183597   7.652975   6.031754   7.580259   6.908318
    34  H    7.311530   9.118950   7.415921   8.819991   8.439662
    35  H    4.888545   6.239398   4.669342   5.925365   4.909859
    36  H    5.407441   9.618605   7.858632   8.842210   8.853450
    37  H    3.031553   9.439860   7.813025   8.430547   8.350733
    38  H    4.425112  10.138727   8.742171   8.588609   9.858809
    39  H    4.418752   9.233034   8.050811   7.567782   9.103324
    40  H    5.517147  10.968252   9.749616   9.300307  10.845296
    41  H    4.318221  10.855498   9.777196   9.238434  10.291027
    42  H    4.323993  11.624467  10.345290  10.079772  10.955249
    43  H    2.182579   7.997327   6.595333   6.597032   7.317128
    44  H    3.192839  11.300162  10.173372   9.937211  10.101809
    45  H    2.173505  10.121008   9.011699   9.054387   8.490673
    46  O    3.895930   7.635206   6.486321   7.245484   5.553977
    47  H    4.497769   7.453741   6.501424   7.192204   5.198729
    48  H    4.489449   8.238093   7.026210   7.948403   6.163722
    49  Mn   2.011329   7.415420   6.108137   6.575473   5.794542
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908355   0.000000
    28  H    2.779206   4.219627   0.000000
    29  H    4.928375   4.248537   2.562799   0.000000
    30  H    7.618895   5.389054   7.313930   7.109039   0.000000
    31  H    9.231546   6.809898   9.075396   8.787530   1.773680
    32  H    9.137742   6.651659   8.453276   7.803649   1.777348
    33  H    8.280118   5.137437   8.337163   7.858264   2.537087
    34  H    9.683225   6.432123   9.345886   8.487007   3.099121
    35  H    6.098994   2.514819   5.928790   5.294616   3.576426
    36  H    9.725619   6.503526   8.632668   7.151928   4.059855
    37  H    8.919121   5.799822   7.389125   5.373676   5.517762
    38  H    9.722704   8.136951   7.323627   5.422865   7.294860
    39  H    8.682273   7.776327   6.092874   4.428633   7.645549
    40  H   10.446404   9.380480   7.835922   6.059639   8.828239
    41  H    9.780789   8.727854   7.107279   4.968866   9.597904
    42  H   10.702296   9.045352   8.172777   5.860602   9.323310
    43  H    7.313892   5.438136   5.135644   3.062749   5.920536
    44  H    9.856424   8.067198   7.547219   5.032115   9.898317
    45  H    8.522291   6.223393   6.746504   4.336434   8.991929
    46  O    6.401365   2.871378   6.025212   4.797895   6.661014
    47  H    6.015693   2.809567   5.913445   4.959207   7.287729
    48  H    7.173742   3.459762   6.928990   5.696788   6.676909
    49  Mn   6.268679   3.217720   5.055011   3.250264   6.048458
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769754   0.000000
    33  H    2.498829   3.100270   0.000000
    34  H    2.501883   2.556362   1.756777   0.000000
    35  H    4.724691   4.511253   2.854087   3.945154   0.000000
    36  H    4.308702   3.033735   3.834063   2.733982   4.219862
    37  H    6.375312   5.034822   5.404477   4.912089   4.248912
    38  H    8.424489   6.728886   8.513248   8.045757   7.326888
    39  H    9.027265   7.462622   9.061174   8.916647   7.501506
    40  H   10.018774   8.336306  10.197781   9.787582   8.874929
    41  H   10.947312   9.372383  10.563781  10.365895   8.681004
    42  H   10.461095   8.805857  10.102690   9.635866   8.531340
    43  H    7.338652   5.923150   6.800868   6.806411   4.964727
    44  H   11.152673   9.722170  10.160231   9.989461   8.049679
    45  H   10.237246   9.093518   8.763521   8.861497   6.400743
    46  O    7.783050   7.338054   5.693001   6.453769   3.151685
    47  H    8.453633   8.113535   6.331571   7.247256   3.748182
    48  H    7.602138   7.251822   5.362734   6.043214   3.185920
    49  Mn   7.378327   6.524644   5.788577   6.273978   3.192637
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562339   0.000000
    38  H    5.632505   4.323600   0.000000
    39  H    6.767050   5.293796   1.783179   0.000000
    40  H    7.397982   5.990865   1.767851   1.767281   0.000000
    41  H    7.967986   5.889370   3.093526   2.536988   2.487985
    42  H    7.042063   5.046526   2.535637   3.093789   2.488679
    43  H    4.796355   3.019721   2.762923   2.717836   4.044598
    44  H    7.638912   5.132597   4.727749   4.755917   4.991622
    45  H    6.962918   4.460184   5.971427   5.987869   6.766794
    46  O    5.941561   4.639478   7.897927   7.927151   9.228724
    47  H    6.885659   5.579963   8.623649   8.498162   9.865083
    48  H    5.716261   4.671204   8.328434   8.535478   9.752660
    49  Mn   5.062078   3.272012   5.900681   5.887614   7.193014
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759687   0.000000
    43  H    3.814720   3.845593   0.000000
    44  H    2.899839   2.854805   4.226093   0.000000
    45  H    4.950220   4.930456   4.251297   2.554663   0.000000
    46  O    8.186665   8.157848   5.298963   6.650618   4.346119
    47  H    8.687988   8.808305   5.958380   7.120135   4.736757
    48  H    8.807066   8.608319   5.849810   7.164947   4.852915
    49  Mn   6.246691   6.257945   3.273032   5.091469   3.268971
                   46         47         48         49
    46  O    0.000000
    47  H    0.977976   0.000000
    48  H    0.978008   1.615338   0.000000
    49  Mn   2.044374   2.725219   2.710615   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.352429   -2.779154   -2.118771
      2          6           0        3.900248   -3.265782   -0.714170
      3          6           0        2.553771   -2.730977   -0.313852
      4          6           0        2.184583   -1.702448    0.535806
      5          7           0        1.343628   -3.208079   -0.841817
      6          6           0        0.304551   -2.488839   -0.328414
      7          7           0        0.782630   -1.554495    0.520621
      8          6           0        2.888256    4.061485   -2.036895
      9          6           0        2.668228    4.159827   -0.502002
     10          6           0        1.560675    3.268314   -0.014129
     11          6           0        1.576381    1.996992    0.533256
     12          7           0        0.199525    3.596038   -0.115178
     13          6           0       -0.557272    2.559922    0.348850
     14          7           0        0.255143    1.560037    0.754118
     15          6           0       -4.262417    0.042692   -3.092932
     16          6           0       -4.900211   -0.407722   -1.762372
     17          6           0       -3.921970   -0.459967   -0.618833
     18          6           0       -2.559515   -0.214944   -0.540233
     19          7           0       -4.298879   -0.806143    0.689000
     20          6           0       -3.206113   -0.767964    1.504679
     21          7           0       -2.118273   -0.408194    0.787242
     22          1           0        5.343403   -3.184294   -2.348585
     23          1           0        4.414595   -1.685441   -2.158122
     24          1           0        3.666669   -3.112853   -2.907716
     25          1           0        4.634745   -2.948582    0.034233
     26          1           0        3.888205   -4.364002   -0.690536
     27          1           0        2.824949   -1.074685    1.132955
     28          1           0        1.256513   -3.978391   -1.496447
     29          1           0       -0.732463   -2.654089   -0.570090
     30          1           0        3.143645    3.037960   -2.334969
     31          1           0        3.712160    4.718059   -2.335719
     32          1           0        1.996697    4.370203   -2.596894
     33          1           0        3.592627    3.880657    0.015582
     34          1           0        2.460036    5.201977   -0.224456
     35          1           0        2.431393    1.379884    0.752798
     36          1           0       -0.163934    4.474501   -0.469844
     37          1           0       -1.634385    2.557000    0.382530
     38          1           0       -3.842914    1.053498   -3.016794
     39          1           0       -3.469346   -0.644441   -3.413253
     40          1           0       -5.021748    0.058936   -3.880792
     41          1           0       -5.354868   -1.400532   -1.893569
     42          1           0       -5.721985    0.275409   -1.502488
     43          1           0       -1.885338    0.080543   -1.327120
     44          1           0       -5.240786   -1.045477    0.982189
     45          1           0       -3.232120   -0.992663    2.559773
     46          8           0        0.987716   -0.116999    3.120974
     47          1           0        1.399504   -0.894848    3.547376
     48          1           0        1.191141    0.705812    3.608930
     49         25           0       -0.247771   -0.190436    1.493816
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066103      0.1614212      0.1235662
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1384513893 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000013    0.000000    0.000079 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9867 S= 0.6121
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850539     A.U. after   21 cycles
            NFock= 21  Conv=0.57D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9867 S= 0.6121
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9867,   after     0.7563
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52095.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000715    0.000001861   -0.000003013
      3        6           0.000002251   -0.000003099    0.000007268
      4        6           0.000004950    0.000001422   -0.000001695
      5        7          -0.000002980   -0.000003886   -0.000001163
      6        6           0.000000615    0.000004194    0.000005049
      7        7          -0.000002696   -0.000009211   -0.000006190
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000723   -0.000002016    0.000001215
     10        6           0.000005400    0.000004294    0.000003883
     11        6           0.000002426   -0.000001823   -0.000002666
     12        7          -0.000001784    0.000000880    0.000003350
     13        6           0.000000718    0.000000199    0.000000098
     14        7          -0.000009085    0.000005424   -0.000002744
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004092   -0.000001282   -0.000001041
     17        6          -0.000010765    0.000001296    0.000009778
     18        6           0.000005464   -0.000000245   -0.000001242
     19        7           0.000005882   -0.000000381   -0.000009558
     20        6          -0.000001386    0.000000396    0.000004489
     21        7          -0.000003394   -0.000010599    0.000001090
     22        1          -0.000000107    0.000000338   -0.000000070
     23        1          -0.000000047    0.000000054   -0.000000562
     24        1           0.000000421   -0.000000058   -0.000000945
     25        1           0.000000623   -0.000001121   -0.000000718
     26        1           0.000000168    0.000000172    0.000002038
     27        1           0.000000327    0.000000797   -0.000001541
     28        1          -0.000000020   -0.000000749   -0.000000686
     29        1          -0.000000635   -0.000000828   -0.000001444
     30        1           0.000000159   -0.000000450    0.000000888
     31        1           0.000000313   -0.000000205    0.000000091
     32        1           0.000000050    0.000000234    0.000000121
     33        1           0.000000903   -0.000002265    0.000000196
     34        1          -0.000000990    0.000000788   -0.000001617
     35        1           0.000001294   -0.000002116    0.000001154
     36        1           0.000000406   -0.000000566    0.000000821
     37        1           0.000000030    0.000000141   -0.000000872
     38        1          -0.000000254    0.000000105   -0.000000024
     39        1          -0.000000382    0.000000030   -0.000000140
     40        1          -0.000000224    0.000000147   -0.000000083
     41        1          -0.000000287   -0.000000295   -0.000000506
     42        1          -0.000000660    0.000000329   -0.000000374
     43        1          -0.000000856    0.000001159   -0.000000754
     44        1           0.000000181    0.000000668    0.000001337
     45        1          -0.000000221   -0.000000224    0.000000056
     46        8          -0.000010215   -0.000019687    0.000006013
     47        1           0.000002982    0.000000311   -0.000001997
     48        1           0.000000491    0.000014450   -0.000007169
     49       25           0.000008172    0.000018290    0.000000486
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019687 RMS     0.000003966

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000015673 RMS     0.000001945
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
 DE= -2.33D-08 DEPred=-1.63D-08 R= 1.43D+00
 Trust test= 1.43D+00 RLast= 2.67D-03 DXMaxT set to 1.43D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00082   0.00159   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00361   0.00520   0.00979   0.00997   0.01226
     Eigenvalues ---    0.01345   0.01445   0.01608   0.01636   0.01827
     Eigenvalues ---    0.01873   0.01903   0.01919   0.01929   0.01960
     Eigenvalues ---    0.02067   0.02144   0.02160   0.02261   0.02275
     Eigenvalues ---    0.02476   0.02812   0.03035   0.03991   0.04005
     Eigenvalues ---    0.04108   0.04284   0.04476   0.04559   0.04746
     Eigenvalues ---    0.04968   0.05300   0.05324   0.05339   0.05346
     Eigenvalues ---    0.05354   0.05392   0.05558   0.05563   0.05570
     Eigenvalues ---    0.07932   0.09427   0.09468   0.09503   0.10222
     Eigenvalues ---    0.11341   0.12830   0.12888   0.12957   0.12997
     Eigenvalues ---    0.14632   0.15590   0.15884   0.15971   0.15993
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16011   0.16014   0.16037   0.16078
     Eigenvalues ---    0.16142   0.16264   0.17822   0.20167   0.22028
     Eigenvalues ---    0.22344   0.22670   0.22846   0.22937   0.23549
     Eigenvalues ---    0.23589   0.23624   0.24036   0.24625   0.24883
     Eigenvalues ---    0.27137   0.27341   0.27405   0.28188   0.31750
     Eigenvalues ---    0.31922   0.32002   0.33739   0.33749   0.33873
     Eigenvalues ---    0.33882   0.33965   0.33975   0.33979   0.33993
     Eigenvalues ---    0.34072   0.34132   0.34194   0.34201   0.34254
     Eigenvalues ---    0.34273   0.34333   0.36161   0.36225   0.36339
     Eigenvalues ---    0.36346   0.36378   0.36467   0.38882   0.39322
     Eigenvalues ---    0.39989   0.42704   0.42888   0.43147   0.44904
     Eigenvalues ---    0.45116   0.45147   0.45155   0.45285   0.46659
     Eigenvalues ---    0.50278   0.50571   0.51564   0.51683   0.53317
     Eigenvalues ---    0.53494   0.53615   0.575201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-2.81600629D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.97246   -0.99747   -0.15446    0.22510   -0.04563
 Iteration  1 RMS(Cart)=  0.00095967 RMS(Int)=  0.00000037
 Iteration  2 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93619   0.00000   0.00001   0.00000   0.00001   2.93620
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07359   0.00000   0.00000   0.00000   0.00000   2.07358
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07594   0.00000   0.00000   0.00000   0.00000   2.07594
    R8        2.61581   0.00000   0.00000   0.00000   0.00000   2.61582
    R9        2.65291   0.00000  -0.00001   0.00000  -0.00001   2.65290
   R10        2.66417  -0.00001  -0.00001  -0.00001  -0.00002   2.66415
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57764   0.00000   0.00001   0.00000   0.00001   2.57765
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55107   0.00000   0.00000   0.00000   0.00000   2.55107
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71728   0.00001   0.00004  -0.00001   0.00004   3.71732
   R17        2.93607   0.00000  -0.00001  -0.00001  -0.00001   2.93605
   R18        2.07154   0.00000   0.00000   0.00000   0.00000   2.07153
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R21        2.84056   0.00000   0.00000   0.00000  -0.00001   2.84055
   R22        2.07039   0.00000   0.00000   0.00000   0.00000   2.07039
   R23        2.07565   0.00000   0.00000   0.00000   0.00000   2.07565
   R24        2.61585   0.00000  -0.00001   0.00000   0.00000   2.61584
   R25        2.65259   0.00000   0.00001   0.00000   0.00000   2.65259
   R26        2.66269  -0.00001  -0.00001  -0.00001  -0.00002   2.66267
   R27        2.03536   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57835   0.00000   0.00000   0.00000   0.00001   2.57836
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55220   0.00000   0.00001   0.00000   0.00001   2.55221
   R31        2.03645   0.00000   0.00000   0.00000   0.00000   2.03645
   R32        3.71476   0.00000   0.00000   0.00002   0.00002   3.71478
   R33        2.91535   0.00000  -0.00001   0.00000  -0.00001   2.91535
   R34        2.07312   0.00000   0.00000   0.00000   0.00000   2.07311
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84551   0.00000   0.00001   0.00000   0.00000   2.84551
   R38        2.07835   0.00000   0.00000   0.00000   0.00000   2.07836
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07828
   R40        2.62019   0.00000  -0.00001   0.00000  -0.00001   2.62018
   R41        2.65392   0.00001   0.00002   0.00000   0.00003   2.65395
   R42        2.66862   0.00000   0.00002   0.00000   0.00001   2.66863
   R43        2.03619   0.00000   0.00000   0.00000   0.00000   2.03619
   R44        2.57789   0.00000  -0.00001   0.00000  -0.00001   2.57788
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55466   0.00000  -0.00001   0.00000  -0.00001   2.55465
   R47        2.03914   0.00000   0.00000   0.00000   0.00000   2.03914
   R48        3.80086   0.00000   0.00006  -0.00002   0.00004   3.80090
   R49        1.84811   0.00000   0.00000   0.00000   0.00000   1.84811
   R50        1.84817   0.00002   0.00002   0.00001   0.00002   1.84819
   R51        3.86331   0.00001  -0.00018   0.00006  -0.00012   3.86319
    A1        1.91477   0.00000   0.00001   0.00000   0.00000   1.91478
    A2        1.94061   0.00000  -0.00001   0.00000  -0.00001   1.94060
    A3        1.95287   0.00000  -0.00001   0.00000  -0.00001   1.95286
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87777   0.00000   0.00000   0.00001   0.00001   1.87778
    A6        1.88921   0.00000   0.00000   0.00000   0.00001   1.88921
    A7        1.97146   0.00000  -0.00002  -0.00001  -0.00003   1.97143
    A8        1.90896   0.00000   0.00000   0.00000   0.00000   1.90896
    A9        1.91319   0.00000   0.00000   0.00000   0.00000   1.91319
   A10        1.89192   0.00000   0.00000   0.00000   0.00000   1.89192
   A11        1.91787   0.00000   0.00002   0.00000   0.00002   1.91789
   A12        1.85678   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30067   0.00000  -0.00004  -0.00001  -0.00005   2.30062
   A14        2.15450   0.00000   0.00004   0.00000   0.00004   2.15453
   A15        1.82705   0.00000  -0.00001   0.00001   0.00001   1.82705
   A16        1.91409   0.00000   0.00001  -0.00001   0.00000   1.91409
   A17        2.23272   0.00000  -0.00002   0.00001  -0.00001   2.23271
   A18        2.13634   0.00000   0.00002  -0.00001   0.00001   2.13636
   A19        1.91336   0.00000   0.00000  -0.00001  -0.00001   1.91335
   A20        2.18299   0.00000   0.00001   0.00001   0.00001   2.18300
   A21        2.18677   0.00000  -0.00001   0.00001  -0.00001   2.18676
   A22        1.90911   0.00000  -0.00001   0.00000   0.00000   1.90911
   A23        2.17467   0.00000   0.00000  -0.00001   0.00000   2.17466
   A24        2.19940   0.00000   0.00001   0.00000   0.00001   2.19941
   A25        1.86116   0.00000   0.00000   0.00000   0.00001   1.86117
   A26        2.19980   0.00000  -0.00002  -0.00002  -0.00004   2.19976
   A27        2.22130   0.00000   0.00002   0.00002   0.00003   2.22134
   A28        1.93983   0.00000   0.00001   0.00001   0.00002   1.93985
   A29        1.91577   0.00000   0.00000   0.00000   0.00000   1.91577
   A30        1.95125   0.00000   0.00001   0.00000   0.00001   1.95125
   A31        1.88634   0.00000   0.00000   0.00000   0.00001   1.88634
   A32        1.88941   0.00000   0.00000   0.00000   0.00000   1.88940
   A33        1.87905   0.00000  -0.00001  -0.00001  -0.00002   1.87903
   A34        1.96865   0.00000   0.00004   0.00001   0.00005   1.96870
   A35        1.90825   0.00000   0.00000   0.00000   0.00000   1.90825
   A36        1.91402   0.00000   0.00000   0.00000   0.00000   1.91402
   A37        1.89359   0.00000  -0.00004  -0.00002  -0.00006   1.89353
   A38        1.91884   0.00000   0.00001   0.00001   0.00002   1.91885
   A39        1.85700   0.00000  -0.00001   0.00000  -0.00001   1.85700
   A40        2.29788  -0.00001  -0.00004  -0.00001  -0.00005   2.29783
   A41        2.15634   0.00000   0.00005   0.00001   0.00006   2.15640
   A42        1.82750   0.00000   0.00000   0.00000   0.00000   1.82750
   A43        1.91363   0.00000   0.00000   0.00000   0.00001   1.91364
   A44        2.23423   0.00000  -0.00003   0.00000  -0.00002   2.23420
   A45        2.13500   0.00000   0.00002  -0.00001   0.00001   2.13501
   A46        1.91355   0.00000   0.00000  -0.00001  -0.00001   1.91354
   A47        2.18295   0.00000   0.00001   0.00001   0.00001   2.18297
   A48        2.18662   0.00000  -0.00001   0.00000  -0.00001   2.18662
   A49        1.90775   0.00000  -0.00001   0.00001   0.00000   1.90775
   A50        2.17376   0.00000   0.00001  -0.00001   0.00000   2.17376
   A51        2.20167   0.00000   0.00000   0.00000  -0.00001   2.20167
   A52        1.86234   0.00000   0.00000  -0.00001   0.00000   1.86234
   A53        2.18343   0.00000   0.00004   0.00000   0.00005   2.18348
   A54        2.23735   0.00000  -0.00005   0.00000  -0.00004   2.23731
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94683
   A56        1.94743   0.00000   0.00000   0.00000   0.00000   1.94743
   A57        1.91601   0.00000   0.00001   0.00000   0.00000   1.91602
   A58        1.89748   0.00000  -0.00001   0.00000  -0.00001   1.89748
   A59        1.87719   0.00000   0.00000   0.00000   0.00001   1.87720
   A60        1.87619   0.00000   0.00000   0.00000   0.00000   1.87619
   A61        1.97854   0.00000   0.00002   0.00000   0.00002   1.97856
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90855   0.00000   0.00001   0.00000   0.00001   1.90855
   A64        1.90481   0.00000  -0.00002   0.00000  -0.00002   1.90478
   A65        1.90448   0.00000  -0.00001   0.00000  -0.00001   1.90447
   A66        1.85460   0.00000   0.00000   0.00000   0.00001   1.85461
   A67        2.31216   0.00000   0.00007   0.00000   0.00008   2.31223
   A68        2.14292   0.00000  -0.00007  -0.00001  -0.00008   2.14284
   A69        1.82811   0.00000  -0.00001   0.00001   0.00000   1.82811
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91360
   A71        2.24193   0.00000   0.00000   0.00001   0.00001   2.24194
   A72        2.12765   0.00000   0.00000   0.00000  -0.00001   2.12764
   A73        1.91234   0.00000   0.00000  -0.00001  -0.00001   1.91233
   A74        2.18476   0.00000  -0.00001   0.00000  -0.00001   2.18475
   A75        2.18608   0.00000   0.00001   0.00001   0.00002   2.18610
   A76        1.91211   0.00000   0.00000   0.00001   0.00001   1.91212
   A77        2.16460   0.00000   0.00000  -0.00001   0.00000   2.16460
   A78        2.20647   0.00000   0.00000   0.00000  -0.00001   2.20646
   A79        1.85861   0.00000   0.00000   0.00000   0.00000   1.85861
   A80        2.22181   0.00000   0.00000   0.00002   0.00002   2.22183
   A81        2.20276   0.00000   0.00000  -0.00002  -0.00002   2.20274
   A82        1.94339   0.00000  -0.00005   0.00002  -0.00004   1.94336
   A83        2.18086   0.00000   0.00010  -0.00001   0.00010   2.18095
   A84        2.15679   0.00000  -0.00004  -0.00002  -0.00006   2.15673
   A85        1.87268   0.00000  -0.00007  -0.00003  -0.00009   1.87258
   A86        1.81138   0.00000  -0.00005  -0.00002  -0.00007   1.81131
   A87        1.67309   0.00000   0.00003  -0.00003   0.00000   1.67309
   A88        1.77434   0.00000   0.00006   0.00003   0.00010   1.77444
   A89        1.68394   0.00000  -0.00001  -0.00002  -0.00004   1.68390
   A90        2.57833   0.00000   0.00000   0.00005   0.00005   2.57837
    D1        3.12426   0.00000  -0.00001   0.00000  -0.00001   3.12426
    D2        1.01559   0.00000   0.00000   0.00000   0.00001   1.01560
    D3       -1.01395   0.00000   0.00000   0.00000   0.00000  -1.01395
    D4        1.03865   0.00000  -0.00001   0.00000  -0.00001   1.03864
    D5       -1.07002   0.00000   0.00000   0.00000   0.00001  -1.07001
    D6       -3.09956   0.00000   0.00000   0.00000   0.00000  -3.09956
    D7       -1.07620   0.00000  -0.00001   0.00000   0.00000  -1.07620
    D8        3.09831   0.00000   0.00001   0.00001   0.00001   3.09832
    D9        1.06877   0.00000   0.00000   0.00000   0.00001   1.06878
   D10       -1.77585   0.00000   0.00027   0.00028   0.00056  -1.77529
   D11        1.31067   0.00000   0.00021   0.00028   0.00049   1.31116
   D12        0.34250   0.00000   0.00026   0.00028   0.00054   0.34303
   D13       -2.85417   0.00000   0.00019   0.00028   0.00047  -2.85370
   D14        2.36497   0.00000   0.00027   0.00028   0.00056   2.36553
   D15       -0.83170   0.00000   0.00021   0.00028   0.00049  -0.83121
   D16        3.09026   0.00000  -0.00007  -0.00003  -0.00009   3.09017
   D17       -0.04278   0.00000  -0.00003  -0.00004  -0.00007  -0.04285
   D18       -0.00383   0.00000  -0.00001  -0.00002  -0.00004  -0.00387
   D19       -3.13687   0.00000   0.00003  -0.00004  -0.00002  -3.13688
   D20       -3.09617   0.00000   0.00004   0.00004   0.00008  -3.09609
   D21        0.05785   0.00000   0.00008   0.00002   0.00011   0.05795
   D22        0.00300   0.00000  -0.00001   0.00004   0.00003   0.00303
   D23       -3.12617   0.00000   0.00003   0.00002   0.00005  -3.12612
   D24        0.00332   0.00000   0.00003   0.00000   0.00003   0.00335
   D25       -3.09480   0.00000   0.00003   0.00004   0.00007  -3.09473
   D26        3.13692   0.00000   0.00000   0.00001   0.00001   3.13693
   D27        0.03880   0.00000   0.00000   0.00005   0.00005   0.03885
   D28       -0.00104   0.00000   0.00004  -0.00004  -0.00001  -0.00104
   D29       -3.13975   0.00000   0.00006  -0.00002   0.00004  -3.13972
   D30        3.12810   0.00000  -0.00001  -0.00002  -0.00003   3.12807
   D31       -0.01062   0.00000   0.00001   0.00000   0.00001  -0.01061
   D32       -0.00136   0.00000  -0.00004   0.00003  -0.00002  -0.00138
   D33        3.09605   0.00000  -0.00004  -0.00001  -0.00006   3.09600
   D34        3.13731   0.00000  -0.00006   0.00000  -0.00006   3.13725
   D35       -0.04846   0.00000  -0.00006  -0.00004  -0.00010  -0.04856
   D36        1.12653   0.00000   0.00004   0.00001   0.00005   1.12657
   D37        2.99614   0.00000   0.00007   0.00003   0.00010   2.99624
   D38       -0.59568   0.00000   0.00006   0.00005   0.00010  -0.59558
   D39       -1.96271   0.00000   0.00004   0.00005   0.00010  -1.96262
   D40       -0.09310   0.00000   0.00007   0.00007   0.00015  -0.09296
   D41        2.59826   0.00000   0.00006   0.00009   0.00015   2.59842
   D42       -1.04223   0.00000   0.00012   0.00007   0.00019  -1.04204
   D43        1.06623   0.00000   0.00009   0.00005   0.00014   1.06637
   D44        3.09609   0.00000   0.00008   0.00005   0.00013   3.09622
   D45       -3.12803   0.00000   0.00011   0.00006   0.00017  -3.12785
   D46       -1.01957   0.00000   0.00008   0.00005   0.00013  -1.01945
   D47        1.01029   0.00000   0.00007   0.00005   0.00012   1.01041
   D48        1.07121   0.00000   0.00012   0.00007   0.00020   1.07141
   D49       -3.10352   0.00000   0.00010   0.00005   0.00015  -3.10337
   D50       -1.07366   0.00000   0.00009   0.00006   0.00014  -1.07351
   D51        1.67754   0.00000   0.00072   0.00045   0.00117   1.67871
   D52       -1.39664   0.00000   0.00058   0.00043   0.00101  -1.39562
   D53       -0.43926   0.00000   0.00072   0.00045   0.00118  -0.43808
   D54        2.76975   0.00000   0.00059   0.00044   0.00103   2.77078
   D55       -2.46347   0.00000   0.00075   0.00046   0.00121  -2.46225
   D56        0.74554   0.00000   0.00062   0.00044   0.00106   0.74660
   D57       -3.07907   0.00000  -0.00011  -0.00004  -0.00015  -3.07922
   D58        0.03519   0.00000  -0.00019  -0.00003  -0.00022   0.03497
   D59        0.00445   0.00000   0.00001  -0.00002  -0.00001   0.00444
   D60        3.11871   0.00000  -0.00007  -0.00002  -0.00008   3.11863
   D61        3.08611   0.00000   0.00009   0.00004   0.00013   3.08624
   D62       -0.06660   0.00000   0.00008   0.00005   0.00013  -0.06648
   D63       -0.00343   0.00000  -0.00001   0.00003   0.00001  -0.00342
   D64        3.12704   0.00000  -0.00002   0.00003   0.00001   3.12706
   D65       -0.00391   0.00000   0.00000   0.00002   0.00001  -0.00390
   D66        3.12622   0.00000  -0.00007   0.00002  -0.00006   3.12616
   D67       -3.12002   0.00000   0.00007   0.00001   0.00008  -3.11994
   D68        0.01011   0.00000   0.00000   0.00001   0.00001   0.01012
   D69        0.00111   0.00000   0.00001  -0.00002  -0.00001   0.00110
   D70        3.13987   0.00000   0.00001   0.00001   0.00002   3.13989
   D71       -3.12933   0.00000   0.00002  -0.00002  -0.00001  -3.12934
   D72        0.00943   0.00000   0.00002   0.00000   0.00002   0.00944
   D73        0.00167   0.00000   0.00000   0.00000   0.00000   0.00167
   D74       -3.12799   0.00000   0.00007   0.00000   0.00007  -3.12792
   D75       -3.13703   0.00000   0.00000  -0.00002  -0.00003  -3.13706
   D76        0.01650   0.00000   0.00007  -0.00003   0.00004   0.01654
   D77       -0.83437   0.00000   0.00022   0.00012   0.00034  -0.83403
   D78       -2.72993   0.00000   0.00027   0.00013   0.00040  -2.72953
   D79        0.87994   0.00000   0.00024   0.00007   0.00031   0.88025
   D80        2.29325   0.00000   0.00014   0.00012   0.00026   2.29351
   D81        0.39769   0.00000   0.00019   0.00013   0.00032   0.39801
   D82       -2.27562   0.00000   0.00015   0.00007   0.00023  -2.27540
   D83       -1.06355   0.00000   0.00000   0.00001   0.00000  -1.06355
   D84        3.08984   0.00000   0.00001   0.00001   0.00002   3.08986
   D85        1.06566   0.00000   0.00001   0.00000   0.00001   1.06567
   D86        1.06252   0.00000  -0.00001   0.00001  -0.00001   1.06252
   D87       -1.06727   0.00000   0.00000   0.00001   0.00001  -1.06726
   D88       -3.09145   0.00000   0.00000   0.00000   0.00000  -3.09145
   D89        3.14064   0.00000  -0.00001   0.00000  -0.00001   3.14064
   D90        1.01085   0.00000   0.00000   0.00001   0.00001   1.01086
   D91       -1.01333   0.00000   0.00000   0.00000   0.00000  -1.01333
   D92       -0.03309   0.00000  -0.00021  -0.00003  -0.00024  -0.03333
   D93        3.10795   0.00000  -0.00015  -0.00005  -0.00020   3.10775
   D94        2.09890   0.00000  -0.00021  -0.00003  -0.00024   2.09866
   D95       -1.04324   0.00000  -0.00016  -0.00005  -0.00021  -1.04345
   D96       -2.16457   0.00000  -0.00023  -0.00002  -0.00025  -2.16482
   D97        0.97647   0.00000  -0.00017  -0.00005  -0.00022   0.97625
   D98        3.14110   0.00000   0.00006  -0.00001   0.00005   3.14115
   D99        0.00105   0.00000   0.00009   0.00004   0.00013   0.00118
   D100      -0.00001   0.00000   0.00001   0.00001   0.00002   0.00001
   D101      -3.14007   0.00000   0.00004   0.00006   0.00010  -3.13996
   D102       3.14145   0.00000  -0.00003  -0.00004  -0.00007   3.14137
   D103      -0.00286   0.00000  -0.00002   0.00000  -0.00002  -0.00288
   D104      -0.00056   0.00000   0.00001  -0.00006  -0.00005  -0.00061
   D105       3.13832   0.00000   0.00002  -0.00002   0.00000   3.13832
   D106       0.00058   0.00000  -0.00002   0.00004   0.00002   0.00060
   D107      -3.13756   0.00000  -0.00002   0.00001  -0.00002  -3.13757
   D108       3.14075   0.00000  -0.00005  -0.00001  -0.00006   3.14069
   D109       0.00261   0.00000  -0.00005  -0.00004  -0.00009   0.00252
   D110       0.00096   0.00000  -0.00002   0.00008   0.00006   0.00102
   D111       3.14012   0.00000   0.00002   0.00003   0.00005   3.14017
   D112      -3.13792   0.00000  -0.00003   0.00004   0.00001  -3.13791
   D113       0.00124   0.00000   0.00001  -0.00001   0.00000   0.00124
   D114      -0.00094   0.00000   0.00003  -0.00007  -0.00005  -0.00098
   D115       3.13725   0.00000   0.00003  -0.00004  -0.00002   3.13724
   D116      -3.14002   0.00000  -0.00002  -0.00001  -0.00003  -3.14005
   D117      -0.00183   0.00000  -0.00002   0.00002   0.00000  -0.00183
   D118      -1.09934   0.00000   0.00017   0.00008   0.00025  -1.09909
   D119       0.84318   0.00000   0.00010   0.00006   0.00016   0.84334
   D120       2.98767   0.00000   0.00020   0.00013   0.00033   2.98800
   D121       2.04636   0.00000   0.00017   0.00004   0.00021   2.04657
   D122      -2.29431   0.00000   0.00010   0.00002   0.00012  -2.29419
   D123      -0.14982   0.00000   0.00020   0.00009   0.00029  -0.14953
   D124      -0.71642   0.00000  -0.00019  -0.00013  -0.00031  -0.71673
   D125      -2.60500   0.00000  -0.00012  -0.00009  -0.00021  -2.60521
   D126       1.51187   0.00000  -0.00024  -0.00017  -0.00041   1.51146
   D127       2.50164   0.00000  -0.00027   0.00000  -0.00027   2.50138
   D128       0.61306   0.00000  -0.00020   0.00004  -0.00016   0.61290
   D129      -1.55326   0.00000  -0.00032  -0.00004  -0.00036  -1.55362
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.005249     0.001800     NO 
 RMS     Displacement     0.000960     0.001200     YES
 Predicted change in Energy=-1.217993D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.962247   -3.334119    0.336686
      3          6           0       -2.611635   -2.762474    0.007544
      4          6           0       -2.229698   -1.696797   -0.789045
      5          7           0       -1.413566   -3.238895    0.562934
      6          6           0       -0.369241   -2.483717    0.116079
      7          7           0       -0.832184   -1.526233   -0.715381
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.857385    4.112950    0.446507
     10          6           0       -1.716530    3.259145   -0.031976
     11          6           0       -1.688946    2.009244   -0.626215
     12          7           0       -0.366207    3.605639    0.132094
     13          6           0        0.425873    2.600574   -0.341256
     14          7           0       -0.352757    1.603155   -0.813412
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740434   -0.372669    1.821424
     17          6           0        3.806357   -0.397749    0.640643
     18          6           0        2.443565   -0.172619    0.519790
     19          7           0        4.237767   -0.687800   -0.664009
     20          6           0        3.175524   -0.636978   -1.518394
     21          7           0        2.055483   -0.322764   -0.829690
     22          1           0       -5.466661   -3.337262    1.917007
     23          1           0       -4.558574   -1.817122    1.816597
     24          1           0       -3.813524   -3.258661    2.541626
     25          1           0       -4.673887   -3.001691   -0.427035
     26          1           0       -3.929520   -4.430355    0.273584
     27          1           0       -2.858636   -1.057802   -1.386430
     28          1           0       -1.336975   -4.031700    1.191506
     29          1           0        0.660883   -2.640695    0.390514
     30          1           0       -3.378085    2.916464    2.218989
     31          1           0       -3.977549    4.585288    2.259246
     32          1           0       -2.266530    4.257904    2.571044
     33          1           0       -3.757017    3.837104   -0.114664
     34          1           0       -2.658623    5.168026    0.214635
     35          1           0       -2.523945    1.386557   -0.900265
     36          1           0       -0.032076    4.476099    0.532399
     37          1           0        1.503373    2.616989   -0.334603
     38          1           0        3.611474    1.022526    3.088499
     39          1           0        3.253818   -0.695086    3.407246
     40          1           0        4.775032    0.015536    3.958792
     41          1           0        5.207541   -1.362128    1.932697
     42          1           0        5.558961    0.333204    1.618260
     43          1           0        1.735416    0.081667    1.291078
     44          1           0        5.194079   -0.900153   -0.930096
     45          1           0        3.244733   -0.821122   -2.579380
     46          8           0       -0.966504    0.004513   -3.266622
     47          1           0       -1.347956   -0.763427   -3.736944
     48          1           0       -1.166622    0.841681   -3.730980
     49         25           0        0.208879   -0.109572   -1.597891
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553768   0.000000
     3  C    2.548553   1.503085   0.000000
     4  C    3.592171   2.636250   1.384232   0.000000
     5  N    3.296827   2.560474   1.403853   2.207257   0.000000
     6  C    4.435731   3.698856   2.262259   2.213548   1.364033
     7  N    4.605224   3.764650   2.284154   1.409810   2.214792
     8  C    6.996060   7.514978   7.016405   6.352120   7.527860
     9  C    7.319580   7.529383   6.893804   5.972749   7.493183
    10  C    6.984045   6.974976   6.087912   5.039629   6.532245
    11  C    6.126645   5.886136   4.901255   3.748822   5.388216
    12  N    7.866992   7.818798   6.753542   5.695343   6.937596
    13  C    7.660974   7.411868   6.173363   5.071487   6.188739
    14  N    6.622678   6.223168   4.983495   3.796471   5.144424
    15  C    9.117422   9.123102   7.866067   7.601149   6.859958
    16  C    9.558287   9.311890   7.940671   7.559803   6.904402
    17  C    8.723081   8.310587   6.869014   6.337625   5.943546
    18  C    7.539104   7.145840   5.703051   5.086803   4.927613
    19  N    9.307117   8.674365   7.188154   6.546894   6.320683
    20  C    8.620089   7.852621   6.351175   5.556221   5.671123
    21  N    7.478899   6.829477   5.332461   4.500267   4.741046
    22  H    1.094981   2.181900   3.482470   4.526783   4.274432
    23  H    1.096186   2.201596   2.820804   3.496786   3.672082
    24  H    1.097294   2.211238   2.848212   4.005158   3.110533
    25  H    2.178038   1.095540   2.121076   2.794254   3.415552
    26  H    2.183375   1.098538   2.142294   3.389824   2.798808
    27  H    3.975986   3.060834   2.215870   1.077379   3.262731
    28  H    3.378393   2.847699   2.153476   3.189249   1.014647
    29  H    5.317139   4.675154   3.297100   3.261558   2.165851
    30  H    5.945691   6.553938   6.142335   5.625766   6.670105
    31  H    7.527182   8.149447   7.805479   7.198032   8.406505
    32  H    7.543973   8.093616   7.481734   6.837399   7.807820
    33  H    7.031650   7.188343   6.699348   5.780272   7.484695
    34  H    8.416635   8.602372   7.933343   6.951053   8.505751
    35  H    5.405223   5.087587   4.248089   3.099358   4.976816
    36  H    8.701530   8.745516   7.702373   6.684341   7.837766
    37  H    8.400413   8.107979   6.781518   5.722857   6.603445
    38  H    9.091688   9.160463   7.908578   7.519931   7.056147
    39  H    8.210564   8.274323   7.087708   6.977194   6.028727
    40  H    9.951652  10.033936   8.825675   8.633672   7.773153
    41  H    9.807238   9.514253   8.173537   7.926690   7.016948
    42  H   10.545249  10.283243   8.884609   8.401145   7.905045
    43  H    6.907153   6.711320   5.351023   4.817881   4.633833
    44  H   10.230063   9.558620   8.079392   7.467731   7.166576
    45  H    9.088845   8.170627   6.690147   5.825934   6.117149
    46  O    6.771702   5.753674   4.591606   3.260139   5.038359
    47  H    6.661265   5.480641   4.428799   3.215394   4.961975
    48  H    7.411703   6.465193   5.390228   4.028521   5.928724
    49  Mn   6.396093   5.615922   4.191731   3.019963   4.134508
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349970   0.000000
     8  C    7.246213   6.520948   0.000000
     9  C    7.058049   6.103425   1.553691   0.000000
    10  C    5.900642   4.914158   2.546242   1.503156   0.000000
    11  C    4.741236   3.638900   3.548567   2.634683   1.384244
    12  N    6.089378   5.222209   3.337092   2.561677   1.403691
    13  C    5.166370   4.330498   4.451629   3.699681   2.262578
    14  N    4.191271   3.167417   4.580717   3.762927   2.283160
    15  C    5.908091   6.407884   8.270311   8.467854   7.334723
    16  C    5.785630   6.230584   8.983795   8.929615   7.636593
    17  C    4.697025   4.962695   8.296559   8.049196   6.657895
    18  C    3.662791   3.753459   7.085731   6.817004   5.421055
    19  N    5.005834   5.139067   9.098266   8.638381   7.171575
    20  C    4.318253   4.182981   8.544538   7.925821   6.428173
    21  N    3.382822   3.130499   7.281617   6.740957   5.262556
    22  H    5.473168   5.629179   7.656824   8.029716   7.834194
    23  H    4.570189   4.514589   5.947438   6.319568   6.104337
    24  H    4.283329   4.743184   7.268077   7.722977   7.314548
    25  H    4.369581   4.125384   7.516862   7.394651   6.935423
    26  H    4.060762   4.359525   8.591463   8.612051   8.007440
    27  H    3.238495   2.185461   6.037175   5.486012   4.666367
    28  H    2.118797   3.188792   8.222002   8.318774   7.402526
    29  H    1.077549   2.166628   7.769433   7.615317   6.374849
    30  H    6.529727   5.901669   1.096209   2.200999   2.818694
    31  H    8.220942   7.489487   1.095081   2.182634   3.481460
    32  H    7.421321   6.805452   1.097171   2.209928   2.841784
    33  H    7.175169   6.138476   2.177492   1.095601   2.122372
    34  H    7.987500   7.000993   2.183804   1.098388   2.142938
    35  H    4.544747   3.373511   3.897194   3.059116   2.216400
    36  H    6.980404   6.182647   3.454936   2.849847   2.153342
    37  H    5.452248   4.771385   5.344964   4.675922   3.297229
    38  H    6.080717   6.380578   7.437509   7.640483   6.567149
    39  H    5.211289   5.863640   8.028681   8.320456   7.222780
    40  H    6.890301   7.460953   9.054764   9.347659   8.281763
    41  H    5.971479   6.596782   9.889518   9.860440   8.553296
    42  H    6.733140   7.053377   9.420983   9.300235   8.013562
    43  H    3.520142   3.633702   6.256252   6.169146   4.874707
    44  H    5.878153   6.062502  10.063551   9.583961   8.115596
    45  H    4.805261   4.537943   9.172500   8.410523   6.910280
    46  O    4.241542   2.978264   6.905510   5.851667   4.649527
    47  H    4.331635   3.158755   7.614549   6.599900   5.481215
    48  H    5.147227   3.848727   6.784078   5.568777   4.452994
    49  Mn   2.984708   1.967121   6.355002   5.604572   4.184202
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207521   0.000000
    13  C    2.214347   1.364408   0.000000
    14  N    1.409025   2.214521   1.350570   0.000000
    15  C    7.145897   6.435191   5.649753   6.125063   0.000000
    16  C    7.280205   6.690184   5.668580   6.065216   1.542735
    17  C    6.131631   5.804828   4.624039   4.839021   2.547514
    18  C    4.811601   4.724443   3.535970   3.570745   3.079490
    19  N    6.511636   6.345391   5.044612   5.132613   3.876186
    20  C    5.609060   5.767822   4.407718   4.238392   4.786579
    21  N    4.415927   4.714018   3.382322   3.083675   4.456159
    22  H    7.023121   8.797978   8.664848   7.616752  10.160637
    23  H    5.370584   7.058317   7.001221   6.025292   8.897035
    24  H    6.503835   8.050370   7.785508   6.846199   8.535707
    25  H    5.836010   7.907309   7.576297   6.326615   9.893804
    26  H    6.877372   8.791725   8.293457   7.097748   9.571526
    27  H    3.369402   5.501436   5.026341   3.699793   8.327064
    28  H    6.318307   7.771338   7.031647   6.061351   7.012199
    29  H    5.308236   6.335486   5.297322   4.526275   5.108249
    30  H    3.430950   3.728471   4.596165   4.480272   8.023543
    31  H    4.494395   4.304216   5.485602   5.610121   9.275144
    32  H    3.951270   3.159929   4.298519   4.707946   7.626371
    33  H    2.807075   3.407647   4.367713   4.131314   9.278569
    34  H    3.409575   2.775434   4.051536   4.368317   8.947688
    35  H    1.077063   3.262809   3.238480   2.183692   7.834869
    36  H    3.189511   1.014686   2.119100   3.188706   6.582606
    37  H    3.262713   2.165771   1.077646   2.168487   5.031747
    38  H    6.547302   5.588805   4.939788   5.592599   1.097045
    39  H    6.929151   6.505954   5.736717   6.008598   1.097143
    40  H    8.171914   7.346074   6.639881   7.182527   1.094335
    41  H    8.091707   7.680336   6.613488   6.873932   2.171359
    42  H    7.770389   6.930017   5.943842   6.517225   2.171177
    43  H    4.372393   4.263619   3.274799   3.332307   2.961613
    44  H    7.478835   7.235136   5.944545   6.086671   4.329825
    45  H    6.013902   6.323543   4.966203   4.683770   5.838398
    46  O    3.393025   4.987960   4.151628   2.991753   8.136609
    47  H    4.180982   5.917941   5.098398   3.890780   8.776806
    48  H    3.357915   4.816998   4.137629   3.123207   8.665987
    49  Mn   3.005874   4.138402   2.995181   1.965777   6.100190
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505780   0.000000
    18  C    2.647618   1.386539   0.000000
    19  N    2.555262   1.404408   2.210419   0.000000
    20  C    3.697728   2.261995   2.214856   1.364154   0.000000
    21  N    3.773574   2.287589   1.412178   2.218798   1.351864
    22  H   10.629334   9.811151   8.633588  10.385432   9.684052
    23  H    9.410528   8.565603   7.308629   9.208930   8.504774
    24  H    9.056371   8.358298   7.263790   9.039287   8.497281
    25  H   10.029794   8.935042   7.717399   9.210202   8.270198
    26  H    9.696841   8.731576   7.668451   9.032739   8.251214
    27  H    8.276811   6.997629   5.703556   7.142669   6.050255
    28  H    7.121812   6.321622   5.443913   6.760351   6.263412
    29  H    4.882027   3.871353   3.047305   4.209503   3.739282
    30  H    8.768512   8.067923   6.805977   8.905257   8.339351
    31  H   10.038738   9.382949   8.178881  10.190304   9.628556
    32  H    8.432181   7.891863   6.783964   8.788142   8.384469
    33  H    9.678704   8.701097   7.411318   9.202886   8.369468
    34  H    9.382277   8.541388   7.392424   9.089715   8.410632
    35  H    7.954475   6.755062   5.396641   7.076688   6.079533
    36  H    6.924521   6.204811   5.266834   6.806527   6.374795
    37  H    4.905617   3.917077   3.065267   4.301982   3.845225
    38  H    2.196952   2.836752   3.064417   4.171184   4.916042
    39  H    2.197456   2.836865   3.044156   4.188476   4.926605
    40  H    2.172611   3.481271   4.159071   4.706764   5.743150
    41  H    1.099818   2.136059   3.324275   2.852730   4.070009
    42  H    1.099781   2.135802   3.341883   2.827853   4.057169
    43  H    3.085097   2.222994   1.077508   3.267447   3.237823
    44  H    2.838115   2.155320   3.193243   1.015100   2.118943
    45  H    4.669616   3.295939   3.266080   2.161605   1.079069
    46  O    7.655040   6.181322   5.098712   5.859806   4.541388
    47  H    8.253281   6.772291   5.731009   6.375653   5.039824
    48  H    8.197387   6.736304   5.668447   6.399456   5.092759
    49  Mn   5.682951   4.246873   3.079346   4.175934   3.014210
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556529   0.000000
    23  H    7.278853   1.773563   0.000000
    24  H    7.377704   1.768950   1.777301   0.000000
    25  H    7.254185   2.497124   2.539761   3.101484   0.000000
    26  H    7.342328   2.501698   3.099288   2.555452   1.756709
    27  H    4.999880   4.786483   3.704826   4.602740   2.827415
    28  H    5.417583   4.250047   3.959015   2.924673   3.849100
    29  H    2.967594   6.353123   5.473091   5.002948   5.409110
    30  H    7.022158   6.600184   4.895132   6.198861   6.610984
    31  H    8.368272   8.068543   6.443942   7.850744   8.078567
    32  H    7.157325   8.267717   6.536712   7.674165   8.214960
    33  H    7.183378   7.649973   6.028477   7.576869   6.907050
    34  H    7.311784   9.117185   7.414067   8.818035   8.439034
    35  H    4.888549   6.237873   4.667399   5.923485   4.909472
    36  H    5.407612   9.617716   7.857671   8.840976   8.853489
    37  H    3.031845   9.439503   7.812568   8.430027   8.350847
    38  H    4.425282  10.138672   8.742484   8.588262   9.859031
    39  H    4.418853   9.233019   8.051248   7.567598   9.103331
    40  H    5.517241  10.968245   9.750069   9.300109  10.845330
    41  H    4.318163  10.855413   9.777398   9.238358  10.290730
    42  H    4.324016  11.624367  10.345422  10.079563  10.955178
    43  H    2.182582   7.996922   6.595141   6.596393   7.316978
    44  H    3.192843  11.300303  10.173465   9.937421  10.101795
    45  H    2.173497  10.121108   9.011561   9.054573   8.490701
    46  O    3.895915   7.634715   6.485403   7.244969   5.553846
    47  H    4.497745   7.453557   6.500781   7.192055   5.198763
    48  H    4.489474   8.237332   7.024968   7.947608   6.163478
    49  Mn   2.011350   7.415136   6.107624   6.575112   5.794537
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908523   0.000000
    28  H    2.778992   4.219630   0.000000
    29  H    4.928322   4.248540   2.562795   0.000000
    30  H    7.620002   5.391072   7.314290   7.109050   0.000000
    31  H    9.231846   6.810828   9.075527   8.787607   1.773683
    32  H    9.139458   6.653489   8.454865   7.804814   1.777345
    33  H    8.278367   5.136592   8.335512   7.857157   2.537145
    34  H    9.682332   6.431512   9.345373   8.486824   3.099127
    35  H    6.098362   2.514610   5.928061   5.294147   3.577697
    36  H    9.725327   6.503492   8.632487   7.151859   4.058672
    37  H    8.919152   5.799789   7.389293   5.373902   5.517168
    38  H    9.722358   8.137264   7.323314   5.422573   7.293626
    39  H    8.681729   7.776437   6.092444   4.428248   7.644435
    40  H   10.445857   9.380636   7.835472   6.059240   8.826982
    41  H    9.780213   8.727682   7.106804   4.968417   9.596942
    42  H   10.701912   9.045385   8.172419   5.860256   9.322280
    43  H    7.313353   5.438083   5.135103   3.062171   5.919880
    44  H    9.856532   8.067174   7.547346   5.032232   9.897742
    45  H    8.522668   6.223364   6.746809   4.336749   8.991974
    46  O    6.401607   2.871202   6.025212   4.797933   6.662365
    47  H    6.016241   2.809577   5.913658   4.959383   7.289455
    48  H    7.173875   3.459459   6.928905   5.696790   6.678130
    49  Mn   6.268806   3.217686   5.055046   3.250330   6.049114
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769741   0.000000
    33  H    2.498773   3.100267   0.000000
    34  H    2.501916   2.556311   1.756776   0.000000
    35  H    4.725183   4.512303   2.853562   3.944699   0.000000
    36  H    4.308211   3.032568   3.834344   2.734682   4.219859
    37  H    6.375167   5.034636   5.404513   4.912399   4.248909
    38  H    8.424619   6.729514   8.513328   8.047259   7.327081
    39  H    9.027343   7.463617   9.060707   8.917724   7.501362
    40  H   10.018920   8.337093  10.197710   9.789080   8.874975
    41  H   10.947341   9.373046  10.563475  10.366831   8.680831
    42  H   10.461171   8.806212  10.102861   9.637134   8.531464
    43  H    7.338796   5.924090   6.800459   6.807155   4.964562
    44  H   11.152611   9.722357  10.160150   9.989902   8.049709
    45  H   10.237330   9.093810   8.763469   8.861491   6.400853
    46  O    7.783644   7.338920   5.693026   6.453238   3.152033
    47  H    8.454454   8.114693   6.331616   7.246720   3.748616
    48  H    7.602546   7.252302   5.362876   6.042450   3.186246
    49  Mn   7.378712   6.525528   5.788311   6.273823   3.192712
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562340   0.000000
    38  H    5.633495   4.324815   0.000000
    39  H    6.767792   5.294841   1.783175   0.000000
    40  H    7.398992   5.992041   1.767854   1.767280   0.000000
    41  H    7.968646   5.890237   3.093523   2.536982   2.487987
    42  H    7.042895   5.047489   2.535641   3.093791   2.488684
    43  H    4.796942   3.020686   2.763247   2.717914   4.044791
    44  H    7.639089   5.132856   4.727625   4.755965   4.991524
    45  H    6.962844   4.460041   5.971464   5.987960   6.766794
    46  O    5.941448   4.639187   7.898215   7.927237   9.228866
    47  H    6.885598   5.579714   8.623934   8.498261   9.865197
    48  H    5.715994   4.670757   8.328757   8.535585   9.752864
    49  Mn   5.062072   3.271964   5.900979   5.887774   7.193200
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759692   0.000000
    43  H    3.814692   3.845753   0.000000
    44  H    2.899860   2.854545   4.226102   0.000000
    45  H    4.950166   4.930345   4.251295   2.554669   0.000000
    46  O    8.186542   8.157929   5.298958   6.650606   4.346089
    47  H    8.687797   8.808309   5.958386   7.120064   4.736674
    48  H    8.807041   8.608506   5.849830   7.165016   4.852952
    49  Mn   6.246645   6.258039   3.273076   5.091482   3.268950
                   46         47         48         49
    46  O    0.000000
    47  H    0.977977   0.000000
    48  H    0.978020   1.615329   0.000000
    49  Mn   2.044310   2.725217   2.710526   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.352044   -2.779050   -2.118600
      2          6           0        3.899378   -3.266551   -0.714452
      3          6           0        2.552994   -2.731557   -0.314082
      4          6           0        2.184038   -1.703125    0.535798
      5          7           0        1.342760   -3.208202   -0.842236
      6          6           0        0.303849   -2.488769   -0.328750
      7          7           0        0.782141   -1.554751    0.520523
      8          6           0        2.888466    4.061722   -2.037090
      9          6           0        2.669696    4.158699   -0.501938
     10          6           0        1.561804    3.267625   -0.014041
     11          6           0        1.577080    1.996235    0.533193
     12          7           0        0.200774    3.595973   -0.114704
     13          6           0       -0.556361    2.560142    0.349418
     14          7           0        0.255716    1.559848    0.754364
     15          6           0       -4.262542    0.043498   -3.093028
     16          6           0       -4.900332   -0.406808   -1.762434
     17          6           0       -3.922077   -0.459136   -0.618908
     18          6           0       -2.559554   -0.214518   -0.540281
     19          7           0       -4.299153   -0.805022    0.688968
     20          6           0       -3.206397   -0.767123    1.504666
     21          7           0       -2.118423   -0.407748    0.787241
     22          1           0        5.342935   -3.184351   -2.348487
     23          1           0        4.414582   -1.685328   -2.157131
     24          1           0        3.666343   -3.111944   -2.907934
     25          1           0        4.633807   -2.950136    0.034349
     26          1           0        3.886962   -4.364781   -0.691617
     27          1           0        2.824552   -1.075694    1.133141
     28          1           0        1.255460   -3.978361   -1.497021
     29          1           0       -0.733197   -2.653693   -0.570512
     30          1           0        3.142607    3.038256   -2.336430
     31          1           0        3.712793    4.717791   -2.335857
     32          1           0        1.996801    4.371918   -2.596104
     33          1           0        3.594248    3.878207    0.014656
     34          1           0        2.462623    5.200750   -0.223179
     35          1           0        2.431882    1.378708    0.752370
     36          1           0       -0.162395    4.474631   -0.469184
     37          1           0       -1.633469    2.557684    0.383367
     38          1           0       -3.842925    1.054260   -3.016934
     39          1           0       -3.469551   -0.643725   -3.413358
     40          1           0       -5.021896    0.059796   -3.880864
     41          1           0       -5.355085   -1.399582   -1.893584
     42          1           0       -5.722027    0.276411   -1.502536
     43          1           0       -1.885261    0.080741   -1.327157
     44          1           0       -5.241147   -1.044030    0.982141
     45          1           0       -3.232502   -0.991722    2.559779
     46          8           0        0.987625   -0.117624    3.121004
     47          1           0        1.399043   -0.895609    3.547518
     48          1           0        1.191426    0.705145    3.608897
     49         25           0       -0.247873   -0.190509    1.493909
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066152      0.1614163      0.1235687
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1397664781 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000040   -0.000005    0.000110 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9867 S= 0.6121
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850540     A.U. after   26 cycles
            NFock= 26  Conv=0.45D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000533    0.000000767   -0.000000196
      3        6          -0.000000558   -0.000002163    0.000002037
      4        6           0.000001028    0.000001125    0.000004152
      5        7           0.000000050   -0.000000954   -0.000001285
      6        6          -0.000002063    0.000001770    0.000003794
      7        7           0.000004465   -0.000006513   -0.000011014
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000305   -0.000000167    0.000001720
     10        6           0.000004001    0.000001374    0.000000359
     11        6          -0.000002817   -0.000002540   -0.000000718
     12        7          -0.000002096    0.000001834    0.000000633
     13        6          -0.000000918   -0.000001072    0.000001157
     14        7           0.000002761    0.000004588   -0.000000381
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000244   -0.000000324   -0.000000354
     17        6           0.000001565    0.000000578    0.000000383
     18        6           0.000002726    0.000004582   -0.000001630
     19        7          -0.000002206   -0.000005649   -0.000001402
     20        6           0.000001721    0.000005452   -0.000002014
     21        7          -0.000007794   -0.000008918    0.000004479
     22        1          -0.000000033    0.000000407   -0.000000312
     23        1          -0.000000091    0.000000366   -0.000000307
     24        1           0.000000266    0.000000252   -0.000000984
     25        1           0.000000074   -0.000001498   -0.000000512
     26        1           0.000000435    0.000000008    0.000001950
     27        1           0.000002011    0.000000265   -0.000001956
     28        1          -0.000001223   -0.000000527   -0.000000093
     29        1          -0.000000539   -0.000000183   -0.000000958
     30        1          -0.000000012   -0.000000724    0.000000767
     31        1           0.000000570   -0.000000523    0.000000054
     32        1           0.000000115    0.000000003    0.000000286
     33        1           0.000000715   -0.000001600    0.000000450
     34        1          -0.000000456    0.000000439   -0.000001248
     35        1           0.000001899   -0.000001428   -0.000001400
     36        1           0.000000066   -0.000000491    0.000000703
     37        1          -0.000000114    0.000000484    0.000000048
     38        1           0.000000057    0.000000401   -0.000000106
     39        1           0.000000047   -0.000000028   -0.000000333
     40        1          -0.000000186    0.000000238   -0.000000189
     41        1           0.000000410    0.000000460   -0.000000074
     42        1          -0.000000418    0.000000456    0.000000471
     43        1          -0.000000165    0.000000194   -0.000000536
     44        1           0.000000006   -0.000000381    0.000000717
     45        1           0.000000109    0.000000605   -0.000000078
     46        8          -0.000016788   -0.000005559   -0.000011230
     47        1           0.000003724   -0.000001942    0.000002081
     48        1           0.000002909    0.000006948   -0.000001397
     49       25           0.000008614    0.000007731    0.000013790
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016788 RMS     0.000003157

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000014417 RMS     0.000001570
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24
 DE= -6.52D-09 DEPred=-1.22D-08 R= 5.35D-01
 Trust test= 5.35D-01 RLast= 3.39D-03 DXMaxT set to 1.43D+00
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00073   0.00111   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00325   0.00481   0.00929   0.01004   0.01181
     Eigenvalues ---    0.01310   0.01442   0.01600   0.01647   0.01779
     Eigenvalues ---    0.01870   0.01904   0.01918   0.01938   0.01981
     Eigenvalues ---    0.02068   0.02166   0.02256   0.02269   0.02371
     Eigenvalues ---    0.02407   0.02862   0.03022   0.03984   0.04004
     Eigenvalues ---    0.04108   0.04331   0.04498   0.04608   0.04735
     Eigenvalues ---    0.04976   0.05301   0.05324   0.05338   0.05343
     Eigenvalues ---    0.05355   0.05388   0.05558   0.05563   0.05570
     Eigenvalues ---    0.07898   0.09436   0.09470   0.09515   0.10350
     Eigenvalues ---    0.12123   0.12806   0.12901   0.12982   0.13167
     Eigenvalues ---    0.14477   0.15574   0.15920   0.15974   0.15992
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16009   0.16011   0.16014   0.16042   0.16045
     Eigenvalues ---    0.16139   0.16812   0.17491   0.20089   0.22145
     Eigenvalues ---    0.22207   0.22715   0.22848   0.23014   0.23519
     Eigenvalues ---    0.23565   0.23988   0.24462   0.24880   0.25423
     Eigenvalues ---    0.27299   0.27319   0.27622   0.28190   0.31748
     Eigenvalues ---    0.31921   0.32025   0.33738   0.33750   0.33872
     Eigenvalues ---    0.33880   0.33965   0.33977   0.33979   0.33995
     Eigenvalues ---    0.34075   0.34133   0.34194   0.34200   0.34259
     Eigenvalues ---    0.34274   0.34334   0.36162   0.36228   0.36341
     Eigenvalues ---    0.36345   0.36378   0.36474   0.38782   0.39399
     Eigenvalues ---    0.39989   0.42730   0.42875   0.43154   0.44861
     Eigenvalues ---    0.45116   0.45147   0.45154   0.45261   0.46618
     Eigenvalues ---    0.50274   0.50584   0.51544   0.51615   0.53321
     Eigenvalues ---    0.53496   0.53706   0.560701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-2.12835090D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56604   -0.01684   -0.85738    0.29897    0.00920
 Iteration  1 RMS(Cart)=  0.00120213 RMS(Int)=  0.00000055
 Iteration  2 RMS(Cart)=  0.00000089 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93620   0.00000   0.00001   0.00000   0.00001   2.93621
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07358   0.00000   0.00000   0.00000   0.00000   2.07358
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07594   0.00000   0.00000   0.00000   0.00000   2.07593
    R8        2.61582   0.00000   0.00000   0.00001   0.00001   2.61583
    R9        2.65290   0.00000  -0.00001  -0.00001  -0.00001   2.65289
   R10        2.66415   0.00000  -0.00001   0.00000  -0.00002   2.66414
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57765   0.00000   0.00001   0.00000   0.00001   2.57766
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55107   0.00000   0.00000   0.00000   0.00000   2.55107
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71732   0.00000   0.00005  -0.00001   0.00004   3.71736
   R17        2.93605   0.00000  -0.00001   0.00000  -0.00002   2.93604
   R18        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07335   0.00000   0.00000   0.00000   0.00000   2.07336
   R21        2.84055   0.00000   0.00000   0.00000  -0.00001   2.84055
   R22        2.07039   0.00000   0.00000   0.00000   0.00000   2.07039
   R23        2.07565   0.00000   0.00000   0.00000   0.00001   2.07566
   R24        2.61584   0.00000   0.00000   0.00000   0.00000   2.61584
   R25        2.65259   0.00000   0.00000   0.00000   0.00000   2.65259
   R26        2.66267   0.00000  -0.00002   0.00000  -0.00002   2.66265
   R27        2.03535   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57836   0.00000   0.00000   0.00000   0.00001   2.57836
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55221   0.00000   0.00001   0.00000   0.00000   2.55221
   R31        2.03645   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.71478   0.00000   0.00002   0.00000   0.00002   3.71480
   R33        2.91535   0.00000   0.00000   0.00000   0.00000   2.91534
   R34        2.07311   0.00000   0.00000   0.00000   0.00000   2.07311
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84551   0.00000   0.00001   0.00000   0.00000   2.84552
   R38        2.07836   0.00000   0.00000   0.00000   0.00000   2.07836
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07828
   R40        2.62018   0.00000  -0.00001   0.00001  -0.00001   2.62017
   R41        2.65395   0.00000   0.00003   0.00000   0.00002   2.65397
   R42        2.66863   0.00000   0.00001   0.00000   0.00001   2.66864
   R43        2.03619   0.00000   0.00000   0.00000   0.00000   2.03620
   R44        2.57788   0.00000  -0.00001   0.00000  -0.00001   2.57787
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55465   0.00000  -0.00001   0.00000  -0.00001   2.55465
   R47        2.03914   0.00000   0.00000   0.00000   0.00000   2.03915
   R48        3.80090   0.00000   0.00003  -0.00003   0.00001   3.80091
   R49        1.84811   0.00000   0.00000   0.00000   0.00000   1.84811
   R50        1.84819   0.00001   0.00003   0.00000   0.00002   1.84822
   R51        3.86319   0.00001  -0.00006   0.00006   0.00000   3.86318
    A1        1.91478   0.00000   0.00001   0.00000   0.00001   1.91478
    A2        1.94060   0.00000  -0.00001   0.00000  -0.00001   1.94059
    A3        1.95286   0.00000  -0.00001  -0.00001  -0.00002   1.95284
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87778   0.00000   0.00001   0.00001   0.00001   1.87779
    A6        1.88921   0.00000   0.00001   0.00000   0.00001   1.88922
    A7        1.97143   0.00000  -0.00002  -0.00001  -0.00003   1.97140
    A8        1.90896   0.00000   0.00000   0.00000   0.00000   1.90896
    A9        1.91319   0.00000   0.00000   0.00000   0.00000   1.91319
   A10        1.89192   0.00000   0.00000   0.00001   0.00001   1.89193
   A11        1.91789   0.00000   0.00002   0.00000   0.00002   1.91791
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30062   0.00000  -0.00004   0.00000  -0.00004   2.30058
   A14        2.15453   0.00000   0.00004   0.00000   0.00003   2.15457
   A15        1.82705   0.00000   0.00000   0.00000   0.00000   1.82705
   A16        1.91409   0.00000   0.00000   0.00001   0.00000   1.91409
   A17        2.23271   0.00000  -0.00001   0.00001   0.00000   2.23271
   A18        2.13636   0.00000   0.00001  -0.00001   0.00000   2.13636
   A19        1.91335   0.00000   0.00001  -0.00001   0.00000   1.91335
   A20        2.18300   0.00000   0.00000   0.00000   0.00000   2.18300
   A21        2.18676   0.00000  -0.00001   0.00001   0.00000   2.18675
   A22        1.90911   0.00000  -0.00002   0.00001   0.00000   1.90910
   A23        2.17466   0.00000   0.00001  -0.00001   0.00000   2.17466
   A24        2.19941   0.00000   0.00001  -0.00001   0.00000   2.19941
   A25        1.86117   0.00000   0.00001  -0.00001   0.00000   1.86117
   A26        2.19976   0.00000  -0.00003  -0.00002  -0.00005   2.19971
   A27        2.22134   0.00000   0.00002   0.00003   0.00005   2.22138
   A28        1.93985   0.00000   0.00001   0.00001   0.00002   1.93987
   A29        1.91577   0.00000   0.00000   0.00000   0.00000   1.91576
   A30        1.95125   0.00000   0.00000   0.00000   0.00001   1.95126
   A31        1.88634   0.00000   0.00000   0.00000   0.00000   1.88635
   A32        1.88940   0.00000   0.00000   0.00000  -0.00001   1.88940
   A33        1.87903   0.00000  -0.00001  -0.00001  -0.00002   1.87900
   A34        1.96870   0.00000   0.00004   0.00002   0.00006   1.96876
   A35        1.90825   0.00000   0.00000   0.00000   0.00000   1.90826
   A36        1.91402   0.00000   0.00000   0.00000   0.00000   1.91401
   A37        1.89353   0.00000  -0.00005  -0.00002  -0.00007   1.89346
   A38        1.91885   0.00000   0.00001   0.00000   0.00001   1.91886
   A39        1.85700   0.00000   0.00000   0.00000  -0.00001   1.85699
   A40        2.29783   0.00000  -0.00005   0.00000  -0.00005   2.29778
   A41        2.15640   0.00000   0.00005   0.00000   0.00006   2.15645
   A42        1.82750   0.00000   0.00000   0.00000   0.00000   1.82751
   A43        1.91364   0.00000   0.00000   0.00000   0.00000   1.91364
   A44        2.23420   0.00000  -0.00001   0.00000  -0.00001   2.23420
   A45        2.13501   0.00000   0.00001  -0.00001   0.00000   2.13502
   A46        1.91354   0.00000   0.00000  -0.00001  -0.00001   1.91353
   A47        2.18297   0.00000   0.00001   0.00001   0.00002   2.18298
   A48        2.18662   0.00000  -0.00001   0.00000  -0.00001   2.18661
   A49        1.90775   0.00000  -0.00001   0.00001   0.00000   1.90775
   A50        2.17376   0.00000   0.00001  -0.00001   0.00000   2.17377
   A51        2.20167   0.00000   0.00000   0.00000   0.00000   2.20167
   A52        1.86234   0.00000   0.00001  -0.00001   0.00000   1.86234
   A53        2.18348  -0.00001   0.00003   0.00000   0.00002   2.18350
   A54        2.23731   0.00000  -0.00004   0.00001  -0.00002   2.23728
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94683
   A56        1.94743   0.00000   0.00000   0.00000   0.00000   1.94743
   A57        1.91602   0.00000   0.00001   0.00000   0.00001   1.91602
   A58        1.89748   0.00000  -0.00001   0.00000  -0.00001   1.89747
   A59        1.87720   0.00000   0.00000   0.00000   0.00000   1.87720
   A60        1.87619   0.00000   0.00000   0.00000   0.00000   1.87619
   A61        1.97856   0.00000   0.00002   0.00000   0.00001   1.97857
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90855   0.00000   0.00000   0.00000   0.00000   1.90856
   A64        1.90478   0.00000  -0.00002   0.00000  -0.00002   1.90477
   A65        1.90447   0.00000  -0.00001   0.00000  -0.00001   1.90446
   A66        1.85461   0.00000   0.00001   0.00000   0.00001   1.85462
   A67        2.31223   0.00000   0.00007   0.00000   0.00006   2.31230
   A68        2.14284   0.00000  -0.00006   0.00000  -0.00006   2.14278
   A69        1.82811   0.00000  -0.00001   0.00000   0.00000   1.82811
   A70        1.91360   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24194   0.00000   0.00001   0.00000   0.00001   2.24195
   A72        2.12764   0.00000  -0.00001   0.00000  -0.00001   2.12763
   A73        1.91233   0.00000   0.00000  -0.00001   0.00000   1.91232
   A74        2.18475   0.00000  -0.00001   0.00000  -0.00001   2.18474
   A75        2.18610   0.00000   0.00001   0.00001   0.00001   2.18611
   A76        1.91212   0.00000   0.00000   0.00001   0.00001   1.91213
   A77        2.16460   0.00000   0.00000   0.00000   0.00000   2.16460
   A78        2.20646   0.00000   0.00000   0.00000  -0.00001   2.20646
   A79        1.85861   0.00000   0.00001  -0.00001   0.00000   1.85861
   A80        2.22183   0.00000   0.00000   0.00003   0.00003   2.22186
   A81        2.20274   0.00000  -0.00001  -0.00002  -0.00003   2.20271
   A82        1.94336   0.00001  -0.00003   0.00002  -0.00001   1.94334
   A83        2.18095   0.00000   0.00008  -0.00001   0.00007   2.18102
   A84        2.15673   0.00000  -0.00006  -0.00001  -0.00007   2.15666
   A85        1.87258   0.00000  -0.00005  -0.00001  -0.00007   1.87252
   A86        1.81131   0.00000  -0.00007  -0.00001  -0.00008   1.81123
   A87        1.67309   0.00000   0.00002  -0.00003  -0.00002   1.67307
   A88        1.77444   0.00000   0.00008   0.00003   0.00011   1.77455
   A89        1.68390   0.00000   0.00000  -0.00003  -0.00003   1.68387
   A90        2.57837   0.00000   0.00000   0.00004   0.00005   2.57842
    D1        3.12426   0.00000   0.00000   0.00000   0.00000   3.12426
    D2        1.01560   0.00000   0.00001   0.00000   0.00001   1.01560
    D3       -1.01395   0.00000   0.00001   0.00000   0.00000  -1.01394
    D4        1.03864   0.00000   0.00000   0.00000   0.00000   1.03865
    D5       -1.07001   0.00000   0.00001   0.00000   0.00001  -1.07000
    D6       -3.09956   0.00000   0.00001   0.00000   0.00001  -3.09955
    D7       -1.07620   0.00000   0.00000   0.00001   0.00001  -1.07619
    D8        3.09832   0.00000   0.00001   0.00001   0.00002   3.09834
    D9        1.06878   0.00000   0.00001   0.00001   0.00002   1.06880
   D10       -1.77529   0.00000   0.00040   0.00039   0.00079  -1.77450
   D11        1.31116   0.00000   0.00036   0.00034   0.00070   1.31186
   D12        0.34303   0.00000   0.00039   0.00039   0.00078   0.34381
   D13       -2.85370   0.00000   0.00035   0.00034   0.00069  -2.85302
   D14        2.36553   0.00000   0.00041   0.00039   0.00080   2.36633
   D15       -0.83121   0.00000   0.00036   0.00035   0.00071  -0.83050
   D16        3.09017   0.00000  -0.00006  -0.00005  -0.00011   3.09006
   D17       -0.04285   0.00000  -0.00004  -0.00007  -0.00011  -0.04296
   D18       -0.00387   0.00000  -0.00002  -0.00001  -0.00003  -0.00389
   D19       -3.13688   0.00000   0.00000  -0.00003  -0.00003  -3.13691
   D20       -3.09609   0.00000   0.00005   0.00003   0.00008  -3.09601
   D21        0.05795   0.00000   0.00008   0.00004   0.00012   0.05807
   D22        0.00303   0.00000   0.00001   0.00000   0.00001   0.00303
   D23       -3.12612   0.00000   0.00004   0.00001   0.00005  -3.12607
   D24        0.00335   0.00000   0.00003   0.00001   0.00004   0.00339
   D25       -3.09473   0.00000   0.00009   0.00007   0.00016  -3.09457
   D26        3.13693   0.00000   0.00001   0.00003   0.00004   3.13697
   D27        0.03885   0.00000   0.00007   0.00009   0.00016   0.03901
   D28       -0.00104   0.00000   0.00001   0.00001   0.00002  -0.00102
   D29       -3.13972   0.00000   0.00004   0.00000   0.00004  -3.13968
   D30        3.12807   0.00000  -0.00002   0.00000  -0.00002   3.12805
   D31       -0.01061   0.00000   0.00001  -0.00001   0.00000  -0.01061
   D32       -0.00138   0.00000  -0.00002  -0.00001  -0.00003  -0.00141
   D33        3.09600   0.00000  -0.00009  -0.00007  -0.00016   3.09584
   D34        3.13725   0.00000  -0.00005  -0.00001  -0.00006   3.13719
   D35       -0.04856   0.00000  -0.00012  -0.00006  -0.00018  -0.04874
   D36        1.12657   0.00000   0.00006   0.00002   0.00008   1.12666
   D37        2.99624   0.00000   0.00010   0.00004   0.00014   2.99638
   D38       -0.59558   0.00000   0.00006   0.00006   0.00013  -0.59545
   D39       -1.96262   0.00000   0.00013   0.00009   0.00022  -1.96239
   D40       -0.09296   0.00000   0.00018   0.00011   0.00029  -0.09267
   D41        2.59842   0.00000   0.00014   0.00013   0.00027   2.59868
   D42       -1.04204   0.00000   0.00014   0.00008   0.00021  -1.04183
   D43        1.06637   0.00000   0.00010   0.00006   0.00016   1.06653
   D44        3.09622   0.00000   0.00010   0.00006   0.00016   3.09638
   D45       -3.12785   0.00000   0.00013   0.00007   0.00019  -3.12766
   D46       -1.01945   0.00000   0.00009   0.00005   0.00014  -1.01930
   D47        1.01041   0.00000   0.00009   0.00005   0.00014   1.01055
   D48        1.07141   0.00000   0.00014   0.00008   0.00022   1.07163
   D49       -3.10337   0.00000   0.00011   0.00006   0.00017  -3.10320
   D50       -1.07351   0.00000   0.00010   0.00006   0.00017  -1.07335
   D51        1.67871   0.00000   0.00085   0.00056   0.00142   1.68013
   D52       -1.39562   0.00000   0.00071   0.00052   0.00123  -1.39439
   D53       -0.43808   0.00000   0.00086   0.00056   0.00142  -0.43666
   D54        2.77078   0.00000   0.00072   0.00052   0.00124   2.77201
   D55       -2.46225   0.00000   0.00089   0.00058   0.00146  -2.46079
   D56        0.74660   0.00000   0.00074   0.00053   0.00128   0.74787
   D57       -3.07922   0.00000  -0.00013  -0.00002  -0.00015  -3.07937
   D58        0.03497   0.00000  -0.00019  -0.00002  -0.00021   0.03477
   D59        0.00444   0.00000   0.00000   0.00002   0.00001   0.00445
   D60        3.11863   0.00000  -0.00007   0.00002  -0.00004   3.11858
   D61        3.08624   0.00000   0.00009   0.00001   0.00011   3.08634
   D62       -0.06648   0.00000   0.00011   0.00005   0.00016  -0.06632
   D63       -0.00342   0.00000  -0.00001  -0.00002  -0.00004  -0.00345
   D64        3.12706   0.00000   0.00000   0.00001   0.00001   3.12707
   D65       -0.00390   0.00000   0.00002   0.00000   0.00002  -0.00388
   D66        3.12616   0.00000  -0.00005   0.00001  -0.00004   3.12612
   D67       -3.11994   0.00000   0.00008  -0.00001   0.00007  -3.11987
   D68        0.01012   0.00000   0.00001   0.00000   0.00001   0.01013
   D69        0.00110   0.00000   0.00003   0.00002   0.00005   0.00115
   D70        3.13989   0.00000   0.00001   0.00003   0.00004   3.13993
   D71       -3.12934   0.00000   0.00001  -0.00001   0.00000  -3.12934
   D72        0.00944   0.00000   0.00000  -0.00001  -0.00001   0.00943
   D73        0.00167   0.00000  -0.00003  -0.00001  -0.00004   0.00163
   D74       -3.12792   0.00000   0.00004  -0.00003   0.00002  -3.12790
   D75       -3.13706   0.00000  -0.00001  -0.00002  -0.00003  -3.13709
   D76        0.01654   0.00000   0.00006  -0.00003   0.00003   0.01657
   D77       -0.83403   0.00000   0.00025   0.00009   0.00034  -0.83369
   D78       -2.72953   0.00000   0.00032   0.00010   0.00041  -2.72911
   D79        0.88025   0.00000   0.00026   0.00004   0.00031   0.88056
   D80        2.29351   0.00000   0.00017   0.00010   0.00027   2.29378
   D81        0.39801   0.00000   0.00023   0.00011   0.00034   0.39836
   D82       -2.27540   0.00000   0.00018   0.00006   0.00024  -2.27516
   D83       -1.06355   0.00000   0.00000  -0.00001  -0.00001  -1.06356
   D84        3.08986   0.00000   0.00001   0.00000   0.00001   3.08987
   D85        1.06567   0.00000   0.00000   0.00000   0.00000   1.06567
   D86        1.06252   0.00000  -0.00001  -0.00001  -0.00001   1.06250
   D87       -1.06726   0.00000   0.00000   0.00000   0.00000  -1.06726
   D88       -3.09145   0.00000  -0.00001   0.00000  -0.00001  -3.09146
   D89        3.14064   0.00000  -0.00001  -0.00001  -0.00001   3.14062
   D90        1.01086   0.00000   0.00001   0.00000   0.00000   1.01086
   D91       -1.01333   0.00000  -0.00001   0.00000  -0.00001  -1.01334
   D92       -0.03333   0.00000  -0.00013  -0.00001  -0.00014  -0.03346
   D93        3.10775   0.00000  -0.00012   0.00004  -0.00008   3.10767
   D94        2.09866   0.00000  -0.00013  -0.00001  -0.00014   2.09852
   D95       -1.04345   0.00000  -0.00012   0.00003  -0.00009  -1.04353
   D96       -2.16482   0.00000  -0.00013  -0.00001  -0.00015  -2.16497
   D97        0.97625   0.00000  -0.00013   0.00003  -0.00009   0.97616
   D98        3.14115   0.00000   0.00005   0.00003   0.00008   3.14123
   D99        0.00118   0.00000   0.00009   0.00003   0.00012   0.00130
   D100       0.00001   0.00000   0.00004  -0.00001   0.00003   0.00004
   D101      -3.13996   0.00000   0.00008  -0.00001   0.00007  -3.13989
   D102       3.14137   0.00000  -0.00005   0.00006   0.00001   3.14138
   D103      -0.00288   0.00000  -0.00002  -0.00001  -0.00002  -0.00290
   D104      -0.00061   0.00000  -0.00005   0.00009   0.00005  -0.00057
   D105       3.13832   0.00000  -0.00001   0.00003   0.00002   3.13834
   D106       0.00060   0.00000  -0.00002  -0.00008  -0.00010   0.00050
   D107      -3.13757   0.00000  -0.00002  -0.00005  -0.00008  -3.13765
   D108       3.14069   0.00000  -0.00006  -0.00008  -0.00014   3.14056
   D109       0.00252   0.00000  -0.00006  -0.00005  -0.00011   0.00241
   D110       0.00102   0.00000   0.00003  -0.00015  -0.00011   0.00091
   D111       3.14017   0.00000   0.00004  -0.00004   0.00000   3.14017
   D112      -3.13791   0.00000   0.00000  -0.00008  -0.00008  -3.13799
   D113       0.00124   0.00000   0.00000   0.00003   0.00003   0.00127
   D114      -0.00098   0.00000  -0.00001   0.00014   0.00013  -0.00085
   D115       3.13724   0.00000  -0.00001   0.00011   0.00011   3.13735
   D116      -3.14005   0.00000  -0.00001   0.00003   0.00001  -3.14004
   D117      -0.00183   0.00000  -0.00001   0.00000  -0.00001  -0.00184
   D118      -1.09909   0.00000   0.00010   0.00004   0.00014  -1.09895
   D119       0.84334   0.00000   0.00005   0.00003   0.00009   0.84342
   D120       2.98800   0.00000   0.00021   0.00008   0.00029   2.98829
   D121       2.04657   0.00000   0.00010   0.00007   0.00017   2.04674
   D122      -2.29419   0.00000   0.00005   0.00006   0.00011  -2.29408
   D123      -0.14953   0.00000   0.00021   0.00011   0.00032  -0.14921
   D124      -0.71673   0.00000  -0.00031  -0.00015  -0.00045  -0.71718
   D125      -2.60521   0.00000  -0.00026  -0.00012  -0.00038  -2.60559
   D126       1.51146   0.00000  -0.00044  -0.00018  -0.00062   1.51084
   D127       2.50138   0.00000  -0.00013  -0.00009  -0.00021   2.50116
   D128       0.61290   0.00000  -0.00008  -0.00007  -0.00014   0.61275
   D129      -1.55362   0.00000  -0.00026  -0.00012  -0.00038  -1.55400
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.006375     0.001800     NO 
 RMS     Displacement     0.001202     0.001200     NO 
 Predicted change in Energy=-1.290166D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.961627   -3.335493    0.337324
      3          6           0       -2.611097   -2.763735    0.008049
      4          6           0       -2.229347   -1.698278   -0.788930
      5          7           0       -1.412969   -3.239632    0.563743
      6          6           0       -0.368787   -2.484362    0.116692
      7          7           0       -0.831897   -1.527309   -0.715172
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.858860    4.111150    0.446064
     10          6           0       -1.717703    3.257723   -0.032363
     11          6           0       -1.689732    2.007698   -0.626321
     12          7           0       -0.367488    3.604863    0.131238
     13          6           0        0.424902    2.600017   -0.342070
     14          7           0       -0.353425    1.602156   -0.813798
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740398   -0.372678    1.821411
     17          6           0        3.806286   -0.397862    0.640656
     18          6           0        2.443462   -0.172967    0.519770
     19          7           0        4.237774   -0.687859   -0.663996
     20          6           0        3.175548   -0.637170   -1.518405
     21          7           0        2.055423   -0.323241   -0.829713
     22          1           0       -5.466576   -3.337398    1.917151
     23          1           0       -4.558966   -1.817065    1.815356
     24          1           0       -3.813661   -3.257551    2.542222
     25          1           0       -4.673119   -3.004138   -0.427001
     26          1           0       -3.928515   -4.431784    0.275439
     27          1           0       -2.858384   -1.059693   -1.386649
     28          1           0       -1.336231   -4.032191    1.192608
     29          1           0        0.661352   -2.640993    0.391265
     30          1           0       -3.376759    2.916553    2.220649
     31          1           0       -3.977962    4.584797    2.259106
     32          1           0       -2.266344    4.259666    2.569893
     33          1           0       -3.758727    3.833730   -0.113952
     34          1           0       -2.661270    5.166099    0.212601
     35          1           0       -2.524534    1.384565   -0.899951
     36          1           0       -0.033619    4.475556    0.531253
     37          1           0        1.502399    2.616890   -0.335694
     38          1           0        3.611420    1.022502    3.088480
     39          1           0        3.253859   -0.695114    3.407299
     40          1           0        4.775061    0.015595    3.958766
     41          1           0        5.207552   -1.362114    1.932699
     42          1           0        5.558879    0.333227    1.618182
     43          1           0        1.735256    0.081267    1.291025
     44          1           0        5.194126   -0.900066   -0.930050
     45          1           0        3.244808   -0.821302   -2.579390
     46          8           0       -0.966681    0.002907   -3.266699
     47          1           0       -1.347676   -0.765205   -3.737111
     48          1           0       -1.167144    0.839996   -3.731076
     49         25           0        0.208787   -0.110530   -1.597985
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553774   0.000000
     3  C    2.548531   1.503083   0.000000
     4  C    3.591810   2.636231   1.384235   0.000000
     5  N    3.297167   2.560491   1.403847   2.207254   0.000000
     6  C    4.435866   3.698865   2.262258   2.213541   1.364040
     7  N    4.605017   3.764637   2.284153   1.409801   2.214796
     8  C    6.996060   7.516104   7.017511   6.353437   7.528550
     9  C    7.317606   7.528639   6.893279   5.972516   7.492560
    10  C    6.982425   6.974408   6.087507   5.039456   6.531756
    11  C    6.125089   5.885560   4.900808   3.748585   5.387702
    12  N    7.865855   7.818494   6.753370   5.695308   6.937377
    13  C    7.660174   7.411713   6.173306   5.071495   6.188681
    14  N    6.621731   6.222908   4.983325   3.796389   5.144236
    15  C    9.117422   9.122866   7.865856   7.601134   6.859529
    16  C    9.558249   9.311607   7.940398   7.559659   6.903990
    17  C    8.722980   8.310365   6.868796   6.337481   5.943248
    18  C    7.538887   7.145630   5.702851   5.086690   4.927314
    19  N    9.307106   8.674260   7.188041   6.546771   6.320584
    20  C    8.620064   7.852639   6.351189   5.556166   5.671211
    21  N    7.478689   6.829387   5.332379   4.500183   4.740970
    22  H    1.094981   2.181909   3.482459   4.526504   4.274693
    23  H    1.096186   2.201594   2.820768   3.496217   3.672537
    24  H    1.097292   2.211231   2.848165   4.004741   3.110952
    25  H    2.178042   1.095540   2.121083   2.794330   3.415495
    26  H    2.183378   1.098535   2.142306   3.390001   2.798627
    27  H    3.975382   3.060800   2.215873   1.077380   3.262727
    28  H    3.379068   2.847736   2.153472   3.189247   1.014647
    29  H    5.317386   4.675166   3.297096   3.261551   2.165854
    30  H    5.946156   6.555690   6.143900   5.627680   6.670864
    31  H    7.526656   8.150123   7.806183   7.198972   8.406851
    32  H    7.545574   8.095974   7.483987   6.839602   7.809761
    33  H    7.028052   7.186277   6.697648   5.779075   7.482935
    34  H    8.414584   8.601369   7.932630   6.950488   8.505167
    35  H    5.403275   5.086751   4.247394   3.098933   4.976060
    36  H    8.700440   8.745247   7.702238   6.684335   7.837588
    37  H    8.399924   8.107984   6.781603   5.722939   6.603575
    38  H    9.091627   9.160351   7.908500   7.520074   7.055819
    39  H    8.210606   8.274031   7.087440   6.977122   6.028239
    40  H    9.951690  10.033661   8.825428   8.633638   7.772670
    41  H    9.807251   9.513847   8.173133   7.926395   7.016439
    42  H   10.545180  10.283003   8.884381   8.401052   7.904672
    43  H    6.906840   6.711056   5.350781   4.817787   4.633425
    44  H   10.230114   9.558523   8.079283   7.467598   7.166498
    45  H    9.088872   8.170745   6.690255   5.825908   6.117392
    46  O    6.770977   5.753573   4.591556   3.260015   5.038404
    47  H    6.660962   5.480889   4.429061   3.215547   4.962297
    48  H    7.410689   6.464961   5.390077   4.028317   5.928681
    49  Mn   6.395656   5.615885   4.191729   3.019936   4.134543
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349970   0.000000
     8  C    7.246802   6.521868   0.000000
     9  C    7.057601   6.103218   1.553683   0.000000
    10  C    5.900282   4.914002   2.546284   1.503154   0.000000
    11  C    4.740840   3.638688   3.549174   2.634650   1.384244
    12  N    6.089242   5.222191   3.336583   2.561714   1.403692
    13  C    5.166363   4.330539   4.451445   3.699699   2.262576
    14  N    4.191143   3.167367   4.581059   3.762912   2.283155
    15  C    5.907710   6.407799   8.270311   8.468327   7.335184
    16  C    5.785243   6.230401   8.983768   8.930007   7.636973
    17  C    4.696728   4.962525   8.296557   8.049424   6.658131
    18  C    3.662480   3.753305   7.085857   6.817163   5.421234
    19  N    5.005726   5.138954   9.098298   8.638573   7.171770
    20  C    4.318329   4.182958   8.544663   7.925892   6.428251
    21  N    3.382738   3.130418   7.281863   6.741039   5.262656
    22  H    5.473279   5.629014   7.656928   8.027774   7.832642
    23  H    4.570377   4.514264   5.947509   6.317362   6.102485
    24  H    4.283477   4.742918   7.267035   7.720316   7.312341
    25  H    4.369559   4.125416   7.518959   7.394667   6.935497
    26  H    4.060704   4.359625   8.592399   8.611329   8.006931
    27  H    3.238489   2.185451   6.038878   5.486023   4.666403
    28  H    2.118802   3.188795   8.222537   8.318036   7.401954
    29  H    1.077548   2.166630   7.769762   7.614875   6.374497
    30  H    6.530269   5.902820   1.096209   2.201007   2.818675
    31  H    8.221258   7.490120   1.095081   2.182625   3.481484
    32  H    7.422993   6.807230   1.097173   2.209928   2.841942
    33  H    7.173784   6.137470   2.177487   1.095601   2.122315
    34  H    7.987128   7.000648   2.183797   1.098391   2.142947
    35  H    4.544161   3.373155   3.898184   3.059051   2.216394
    36  H    6.980304   6.182654   3.453946   2.849919   2.153351
    37  H    5.452408   4.771512   5.344614   4.675953   3.297231
    38  H    6.080433   6.380625   7.437468   7.641115   6.567757
    39  H    5.210860   5.863508   8.028739   8.320723   7.223062
    40  H    6.889883   7.460846   9.054757   9.348229   8.282299
    41  H    5.971003   6.596473   9.889520   9.860716   8.553568
    42  H    6.732793   7.053237   9.420901   9.300801   8.014089
    43  H    3.519731   3.633541   6.256381   6.169265   4.874850
    44  H    5.878067   6.062389  10.063535   9.584183   8.115814
    45  H    4.805485   4.537981   9.172651   8.410542   6.910304
    46  O    4.241617   2.978257   6.906432   5.851719   4.649601
    47  H    4.331919   3.158946   7.615842   6.600111   5.481425
    48  H    5.147237   3.848662   6.784781   5.568738   4.452975
    49  Mn   2.984759   1.967141   6.355619   5.604567   4.184216
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207523   0.000000
    13  C    2.214343   1.364411   0.000000
    14  N    1.409016   2.214526   1.350573   0.000000
    15  C    7.146152   6.436037   5.650622   6.125534   0.000000
    16  C    7.280395   6.690890   5.669309   6.065586   1.542733
    17  C    6.131734   5.805317   4.624584   4.839288   2.547527
    18  C    4.811665   4.724870   3.536495   3.571001   3.079582
    19  N    6.511741   6.345731   5.044973   5.132808   3.876184
    20  C    5.609107   5.767952   4.407856   4.238479   4.786611
    21  N    4.415974   4.714226   3.382577   3.083822   4.456243
    22  H    7.021671   8.796884   8.664092   7.615878  10.160586
    23  H    5.368716   7.057056   7.000289   6.024127   8.897587
    24  H    6.501815   8.048706   7.784321   6.844915   8.535365
    25  H    5.835994   7.907527   7.576515   6.326714   9.893862
    26  H    6.876937   8.791439   8.293357   7.097615   9.570797
    27  H    3.369382   5.501511   5.026389   3.699786   8.327219
    28  H    6.317731   7.771072   7.031572   6.061142   7.011605
    29  H    5.307863   6.335364   5.297345   4.526175   5.107688
    30  H    3.431810   3.727616   4.595688   4.480631   8.022158
    31  H    4.494789   4.303907   5.485497   5.610361   9.275272
    32  H    3.952167   3.159345   4.298461   4.708607   7.627284
    33  H    2.806716   3.407786   4.367704   4.131076   9.278369
    34  H    3.409277   2.775880   4.051776   4.368218   8.949228
    35  H    1.077062   3.262808   3.238476   2.183685   7.834853
    36  H    3.189515   1.014685   2.119099   3.188709   6.583648
    37  H    3.262710   2.165777   1.077647   2.168491   5.032942
    38  H    6.547715   5.589775   4.940762   5.593191   1.097045
    39  H    6.929241   6.506653   5.737478   6.008961   1.097143
    40  H    8.172212   7.347014   6.640806   7.183030   1.094335
    41  H    8.091770   7.680963   6.614136   6.874199   2.171355
    42  H    7.770715   6.930832   5.944632   6.517673   2.171178
    43  H    4.372402   4.264079   3.275383   3.332564   2.961761
    44  H    7.478960   7.235487   5.944897   6.086868   4.329776
    45  H    6.013934   6.323537   4.966175   4.683774   5.838423
    46  O    3.393168   4.987895   4.151499   2.991723   8.136781
    47  H    4.181268   5.917971   5.098338   3.890847   8.776922
    48  H    3.357994   4.816784   4.137347   3.123064   8.666217
    49  Mn   3.005893   4.138411   2.995178   1.965789   6.100340
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505783   0.000000
    18  C    2.647653   1.386535   0.000000
    19  N    2.555234   1.404421   2.210423   0.000000
    20  C    3.697712   2.261999   2.214857   1.364150   0.000000
    21  N    3.773591   2.287591   1.412183   2.218798   1.351861
    22  H   10.629254   9.811029   8.633365  10.385412   9.684038
    23  H    9.410869   8.565716   7.308598   9.208959   8.504635
    24  H    9.056158   8.358072   7.263371   9.039290   8.497301
    25  H   10.029667   8.934924   7.717359   9.210066   8.270143
    26  H    9.696206   8.731154   7.668071   9.032595   8.251344
    27  H    8.276782   6.997557   5.703533   7.142544   6.050142
    28  H    7.121295   6.321272   5.443565   6.760256   6.263538
    29  H    4.881515   3.870974   3.046897   4.209406   3.739428
    30  H    8.767364   8.067085   6.805373   8.904723   8.339197
    31  H   10.038821   9.383005   8.179016  10.190375   9.628667
    32  H    8.432869   7.892488   6.784801   8.788606   8.384949
    33  H    9.678565   8.700875   7.410964   9.202790   8.369325
    34  H    9.383549   8.542257   7.393123   9.090327   8.410871
    35  H    7.954429   6.754983   5.396526   7.076681   6.079542
    36  H    6.925396   6.205404   5.267336   6.806928   6.374936
    37  H    4.906654   3.917893   3.066060   4.302491   3.845405
    38  H    2.196949   2.836768   3.064563   4.171179   4.916084
    39  H    2.197455   2.836874   3.044209   4.188507   4.926667
    40  H    2.172613   3.481283   4.159159   4.706746   5.743165
    41  H    1.099819   2.136049   3.324249   2.852703   4.069975
    42  H    1.099780   2.135798   3.341940   2.827769   4.057107
    43  H    3.085166   2.222995   1.077509   3.267455   3.237822
    44  H    2.838053   2.155325   3.193244   1.015099   2.118946
    45  H    4.669593   3.295944   3.266081   2.161601   1.079069
    46  O    7.655108   6.181363   5.098760   5.859826   4.541398
    47  H    8.253234   6.772230   5.731013   6.375520   5.039703
    48  H    8.197544   6.736418   5.668532   6.399566   5.092829
    49  Mn   5.682999   4.246889   3.079376   4.175928   3.014192
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556335   0.000000
    23  H    7.278602   1.773564   0.000000
    24  H    7.377416   1.768959   1.777304   0.000000
    25  H    7.254148   2.497135   2.539751   3.101478   0.000000
    26  H    7.342275   2.501705   3.099285   2.555448   1.756710
    27  H    4.999804   4.785990   3.703839   4.602082   2.827553
    28  H    5.417510   4.250582   3.959875   2.925608   3.849005
    29  H    2.967523   6.353331   5.473446   5.003250   5.409067
    30  H    7.022078   6.600860   4.895817   6.197891   6.614014
    31  H    8.368475   8.068090   6.443471   7.849176   8.080244
    32  H    7.158074   8.269398   6.538509   7.674862   8.218077
    33  H    7.183110   7.646386   6.024459   7.572618   6.905834
    34  H    7.312076   9.115081   7.411792   8.815498   8.438566
    35  H    4.888511   6.236074   4.665002   5.921118   4.909258
    36  H    5.407843   9.616652   7.856511   8.839324   8.853758
    37  H    3.032204   9.439040   7.811985   8.429232   8.351126
    38  H    4.425426  10.138578   8.742951   8.587729   9.859312
    39  H    4.418916   9.232995   8.051912   7.567317   9.103319
    40  H    5.517316  10.968221   9.750738   9.299797  10.845360
    41  H    4.318113  10.855367   9.777813   9.238317  10.290388
    42  H    4.324043  11.624265  10.345696  10.079288  10.955116
    43  H    2.182582   7.996605   6.595136   6.595732   7.317008
    44  H    3.192844  11.300342  10.173542   9.937538  10.101619
    45  H    2.173492  10.121157   9.011338   9.054733   8.490648
    46  O    3.895944   7.634068   6.484142   7.244270   5.553727
    47  H    4.497708   7.453335   6.499899   7.191863   5.198867
    48  H    4.489539   8.236395   7.023342   7.946584   6.163290
    49  Mn   2.011355   7.414756   6.106933   6.574583   5.794582
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908800   0.000000
    28  H    2.778634   4.219628   0.000000
    29  H    4.928207   4.248532   2.562796   0.000000
    30  H    7.621439   5.393685   7.314757   7.109100   0.000000
    31  H    9.232340   6.812140   9.075717   8.787724   1.773685
    32  H    9.141588   6.655848   8.456767   7.806210   1.777342
    33  H    8.276423   5.135753   8.333565   7.855850   2.537218
    34  H    9.681385   6.430935   9.344767   8.486602   3.099135
    35  H    6.097756   2.514503   5.927235   5.293602   3.579304
    36  H    9.725038   6.503585   8.632262   7.151772   4.057233
    37  H    8.919199   5.799844   7.389439   5.374120   5.516418
    38  H    9.721783   8.137609   7.322807   5.422091   7.292134
    39  H    8.680884   7.776527   6.091787   4.427641   7.643126
    40  H   10.445013   9.380788   7.834800   6.058641   8.825462
    41  H    9.779422   8.727477   7.106205   4.967845   9.595849
    42  H   10.701352   9.045416   8.171936   5.859785   9.321061
    43  H    7.312820   5.438130   5.134613   3.061623   5.919101
    44  H    9.856410   8.067025   7.547282   5.032171   9.897150
    45  H    8.523038   6.223215   6.747125   4.337084   8.992057
    46  O    6.402007   2.870932   6.025280   4.798062   6.663993
    47  H    6.017067   2.809561   5.914005   4.959663   7.291600
    48  H    7.174190   3.459111   6.928886   5.696874   6.679634
    49  Mn   6.268989   3.217626   5.055088   3.250411   6.049904
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769727   0.000000
    33  H    2.498714   3.100266   0.000000
    34  H    2.501954   2.556249   1.756774   0.000000
    35  H    4.725841   4.513611   2.852970   3.944168   0.000000
    36  H    4.307581   3.031126   3.834666   2.735496   4.219861
    37  H    6.374951   5.034339   5.404564   4.912761   4.248905
    38  H    8.424757   6.730251   8.513381   8.049020   7.327251
    39  H    9.027460   7.464834   9.060133   8.919005   7.501153
    40  H   10.019074   8.338015  10.197584   9.790835   8.874981
    41  H   10.947418   9.373876  10.563131  10.367963   8.680628
    42  H   10.461260   8.806634  10.103049   9.638628   8.531581
    43  H    7.338926   5.925144   6.799912   6.807933   4.964350
    44  H   11.152652   9.722708  10.160139   9.990558   8.049730
    45  H   10.237448   9.094182   8.763402   8.861486   6.400911
    46  O    7.784347   7.339955   5.693026   6.452574   3.152362
    47  H    8.455504   8.116131   6.331718   7.246110   3.749131
    48  H    7.603059   7.252902   5.363052   6.041536   3.186586
    49  Mn   7.379168   6.526568   5.787980   6.273616   3.192742
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562339   0.000000
    38  H    5.634652   4.326085   0.000000
    39  H    6.768676   5.295940   1.783171   0.000000
    40  H    7.400168   5.993283   1.767856   1.767280   0.000000
    41  H    7.969461   5.891200   3.093519   2.536977   2.487988
    42  H    7.043886   5.048543   2.535640   3.093791   2.488693
    43  H    4.797494   3.021560   2.763469   2.718002   4.044943
    44  H    7.639505   5.133332   4.727559   4.755970   4.991451
    45  H    6.962821   4.459970   5.971496   5.988026   6.766798
    46  O    5.941350   4.638972   7.898537   7.927323   9.229036
    47  H    6.885583   5.579528   8.624223   8.498331   9.865296
    48  H    5.715734   4.670378   8.329125   8.535703   9.753107
    49  Mn   5.062074   3.271946   5.901240   5.887875   7.193347
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759697   0.000000
    43  H    3.814699   3.845856   0.000000
    44  H    2.899828   2.854391   4.226106   0.000000
    45  H    4.950130   4.930261   4.251292   2.554676   0.000000
    46  O    8.186463   8.158070   5.299005   6.650626   4.346073
    47  H    8.687580   8.808304   5.958451   7.119898   4.736493
    48  H    8.807064   8.608761   5.849880   7.165146   4.853000
    49  Mn   6.246586   6.258125   3.273114   5.091474   3.268910
                   46         47         48         49
    46  O    0.000000
    47  H    0.977978   0.000000
    48  H    0.978033   1.615332   0.000000
    49  Mn   2.044309   2.725259   2.710491   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351593   -2.778904   -2.118342
      2          6           0        3.898226   -3.267630   -0.714840
      3          6           0        2.551980   -2.732351   -0.314392
      4          6           0        2.183329   -1.704058    0.535794
      5          7           0        1.341622   -3.208358   -0.842822
      6          6           0        0.302931   -2.488689   -0.329204
      7          7           0        0.781502   -1.555118    0.520404
      8          6           0        2.888785    4.062038   -2.037266
      9          6           0        2.671517    4.157342   -0.501804
     10          6           0        1.563206    3.266797   -0.013904
     11          6           0        1.577932    1.995317    0.533135
     12          7           0        0.202329    3.595921   -0.114123
     13          6           0       -0.555246    2.560418    0.350024
     14          7           0        0.256400    1.559625    0.754613
     15          6           0       -4.262657    0.044557   -3.093096
     16          6           0       -4.900485   -0.405608   -1.762476
     17          6           0       -3.922221   -0.458080   -0.618960
     18          6           0       -2.559635   -0.213846   -0.540300
     19          7           0       -4.299439   -0.803793    0.688934
     20          6           0       -3.206708   -0.766102    1.504670
     21          7           0       -2.118591   -0.407177    0.787242
     22          1           0        5.342355   -3.184463   -2.348334
     23          1           0        4.414693   -1.685173   -2.155710
     24          1           0        3.665966   -3.110633   -2.908228
     25          1           0        4.632569   -2.952350    0.034524
     26          1           0        3.885255   -4.365875   -0.693143
     27          1           0        2.824021   -1.077084    1.133426
     28          1           0        1.254086   -3.978291   -1.497840
     29          1           0       -0.734154   -2.653160   -0.571099
     30          1           0        3.141427    3.038653   -2.338145
     31          1           0        3.713617    4.717508   -2.335951
     32          1           0        1.996994    4.374017   -2.595091
     33          1           0        3.596245    3.875252    0.013602
     34          1           0        2.465788    5.199267   -0.221570
     35          1           0        2.432456    1.377273    0.751935
     36          1           0       -0.160466    4.474826   -0.468374
     37          1           0       -1.632348    2.558531    0.384247
     38          1           0       -3.842873    1.055252   -3.017039
     39          1           0       -3.469780   -0.642801   -3.413423
     40          1           0       -5.022023    0.060951   -3.880918
     41          1           0       -5.355396   -1.398315   -1.893586
     42          1           0       -5.722060    0.277751   -1.502570
     43          1           0       -1.885236    0.081238   -1.327153
     44          1           0       -5.241510   -1.042530    0.982078
     45          1           0       -3.232909   -0.990626    2.559797
     46          8           0        0.987583   -0.118392    3.121051
     47          1           0        1.398455   -0.896581    3.547720
     48          1           0        1.191815    0.704311    3.608902
     49         25           0       -0.247988   -0.190589    1.493982
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066194      0.1614121      0.1235711
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1397472596 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000054   -0.000007    0.000140 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1094.35850539     A.U. after   24 cycles
            NFock= 24  Conv=0.31D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000171   -0.000000341    0.000002149
      3        6          -0.000002028    0.000001486   -0.000002904
      4        6          -0.000004160    0.000002389    0.000007020
      5        7           0.000004162   -0.000000503   -0.000002550
      6        6          -0.000004076    0.000000875    0.000005418
      7        7           0.000009216   -0.000005526   -0.000013287
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000497    0.000002060    0.000001412
     10        6           0.000000440   -0.000000217   -0.000006790
     11        6          -0.000006253   -0.000002090    0.000002029
     12        7          -0.000001078   -0.000000168    0.000004105
     13        6          -0.000003506    0.000000969   -0.000003139
     14        7           0.000013827    0.000000041    0.000003608
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003182    0.000000862    0.000000253
     17        6           0.000010925   -0.000005661   -0.000008026
     18        6          -0.000002516    0.000001385   -0.000000410
     19        7          -0.000004955    0.000004573    0.000004276
     20        6           0.000000203   -0.000012728   -0.000002746
     21        7          -0.000005452    0.000013445    0.000003155
     22        1          -0.000000005    0.000000300   -0.000000466
     23        1          -0.000000110    0.000000476    0.000000032
     24        1           0.000000025    0.000000446   -0.000000697
     25        1          -0.000000253   -0.000001648   -0.000000423
     26        1           0.000000816   -0.000000004    0.000001435
     27        1           0.000002455   -0.000000369   -0.000002061
     28        1          -0.000001430   -0.000000548    0.000000065
     29        1          -0.000000188    0.000000100   -0.000000183
     30        1          -0.000000096   -0.000000625    0.000000313
     31        1           0.000000610   -0.000000456   -0.000000150
     32        1           0.000000115   -0.000000078    0.000000448
     33        1           0.000000103   -0.000000868    0.000000923
     34        1          -0.000000163    0.000000109   -0.000000876
     35        1           0.000001563   -0.000000316   -0.000002590
     36        1          -0.000000257   -0.000000461    0.000001092
     37        1          -0.000000219    0.000000654    0.000000605
     38        1           0.000000298    0.000000519   -0.000000018
     39        1           0.000000378   -0.000000059   -0.000000348
     40        1          -0.000000009    0.000000344   -0.000000330
     41        1           0.000001049    0.000000860   -0.000000005
     42        1          -0.000000205    0.000000542    0.000001107
     43        1           0.000000267   -0.000001537    0.000000001
     44        1           0.000000371    0.000000722   -0.000000534
     45        1           0.000000276    0.000000329    0.000000088
     46        8          -0.000014867    0.000009998   -0.000020988
     47        1           0.000002267   -0.000003038    0.000004958
     48        1           0.000004050   -0.000003169    0.000004210
     49       25           0.000002934   -0.000003361    0.000019473
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020988 RMS     0.000004346

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000014775 RMS     0.000001951
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25
 DE=  5.07D-09 DEPred=-1.29D-08 R=-3.93D-01
 Trust test=-3.93D-01 RLast= 4.14D-03 DXMaxT set to 7.14D-01
 ITU= -1  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00056   0.00099   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00307   0.00427   0.00882   0.00986   0.01143
     Eigenvalues ---    0.01298   0.01447   0.01597   0.01689   0.01787
     Eigenvalues ---    0.01876   0.01903   0.01921   0.01949   0.02015
     Eigenvalues ---    0.02056   0.02221   0.02261   0.02284   0.02408
     Eigenvalues ---    0.02805   0.02875   0.03230   0.03982   0.04007
     Eigenvalues ---    0.04112   0.04357   0.04503   0.04651   0.04777
     Eigenvalues ---    0.04993   0.05302   0.05324   0.05336   0.05344
     Eigenvalues ---    0.05356   0.05389   0.05558   0.05563   0.05570
     Eigenvalues ---    0.07917   0.09441   0.09470   0.09520   0.10319
     Eigenvalues ---    0.10458   0.12833   0.12895   0.12981   0.13166
     Eigenvalues ---    0.14602   0.15524   0.15858   0.15969   0.15986
     Eigenvalues ---    0.15996   0.15998   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16010   0.16012   0.16015   0.16042
     Eigenvalues ---    0.16143   0.16484   0.17432   0.20177   0.22064
     Eigenvalues ---    0.22324   0.22712   0.22853   0.23062   0.23501
     Eigenvalues ---    0.23565   0.23947   0.24428   0.24883   0.26542
     Eigenvalues ---    0.27161   0.27340   0.27427   0.28189   0.31749
     Eigenvalues ---    0.31919   0.32059   0.33738   0.33750   0.33871
     Eigenvalues ---    0.33879   0.33966   0.33975   0.33980   0.33993
     Eigenvalues ---    0.34073   0.34123   0.34193   0.34200   0.34252
     Eigenvalues ---    0.34271   0.34332   0.36162   0.36226   0.36341
     Eigenvalues ---    0.36345   0.36387   0.36466   0.38847   0.39819
     Eigenvalues ---    0.40028   0.42812   0.42920   0.43161   0.45114
     Eigenvalues ---    0.45145   0.45154   0.45242   0.45433   0.46389
     Eigenvalues ---    0.50325   0.50571   0.51518   0.51578   0.53325
     Eigenvalues ---    0.53492   0.53589   0.585131000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-2.59360619D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11023    0.63656   -1.20254    0.31680    0.13895
 Iteration  1 RMS(Cart)=  0.00089956 RMS(Int)=  0.00000029
 Iteration  2 RMS(Cart)=  0.00000047 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93621   0.00000   0.00001   0.00000   0.00001   2.93622
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07358   0.00000   0.00000   0.00000   0.00000   2.07358
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
    R8        2.61583   0.00000   0.00001   0.00000   0.00000   2.61583
    R9        2.65289   0.00000  -0.00001   0.00000  -0.00001   2.65288
   R10        2.66414   0.00000  -0.00001   0.00001   0.00000   2.66413
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57766   0.00000   0.00000   0.00000   0.00000   2.57767
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55107   0.00000   0.00001   0.00000   0.00000   2.55107
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71736   0.00000   0.00002   0.00000   0.00002   3.71738
   R17        2.93604   0.00000  -0.00001   0.00000  -0.00001   2.93603
   R18        2.07153   0.00000   0.00000   0.00000   0.00000   2.07154
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07336   0.00000   0.00000   0.00000   0.00000   2.07336
   R21        2.84055   0.00000   0.00000   0.00000   0.00000   2.84055
   R22        2.07039   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07566   0.00000   0.00000   0.00000   0.00000   2.07566
   R24        2.61584   0.00000   0.00001  -0.00001   0.00000   2.61584
   R25        2.65259   0.00000  -0.00001   0.00000   0.00000   2.65259
   R26        2.66265   0.00000  -0.00002   0.00001  -0.00001   2.66265
   R27        2.03535   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57836   0.00000   0.00001   0.00000   0.00000   2.57837
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55221   0.00000   0.00000   0.00000   0.00000   2.55221
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.71480   0.00000   0.00002  -0.00002   0.00001   3.71481
   R33        2.91534   0.00000   0.00000   0.00000   0.00000   2.91534
   R34        2.07311   0.00000   0.00000   0.00000   0.00000   2.07311
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84552   0.00000   0.00000   0.00000   0.00000   2.84552
   R38        2.07836   0.00000   0.00000   0.00000   0.00000   2.07836
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07828
   R40        2.62017   0.00000   0.00000   0.00000   0.00000   2.62017
   R41        2.65397   0.00000   0.00002  -0.00001   0.00001   2.65398
   R42        2.66864   0.00000   0.00000   0.00000   0.00000   2.66864
   R43        2.03620   0.00000   0.00000   0.00000   0.00000   2.03620
   R44        2.57787   0.00000   0.00000   0.00000   0.00000   2.57787
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55465   0.00000   0.00000   0.00000   0.00000   2.55465
   R47        2.03915   0.00000   0.00000   0.00000   0.00000   2.03915
   R48        3.80091  -0.00001   0.00000  -0.00003  -0.00003   3.80088
   R49        1.84811   0.00000   0.00000   0.00000   0.00000   1.84811
   R50        1.84822  -0.00001   0.00002  -0.00001   0.00001   1.84823
   R51        3.86318   0.00001   0.00008   0.00005   0.00013   3.86331
    A1        1.91478   0.00000   0.00000   0.00000   0.00000   1.91478
    A2        1.94059   0.00000  -0.00001   0.00000  -0.00001   1.94058
    A3        1.95284   0.00000  -0.00001   0.00000  -0.00001   1.95283
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87779   0.00000   0.00001   0.00001   0.00001   1.87780
    A6        1.88922   0.00000   0.00000   0.00000   0.00000   1.88922
    A7        1.97140   0.00000  -0.00001  -0.00001  -0.00002   1.97138
    A8        1.90896   0.00000   0.00000   0.00000   0.00000   1.90896
    A9        1.91319   0.00000   0.00000   0.00000   0.00000   1.91319
   A10        1.89193   0.00000   0.00000   0.00002   0.00002   1.89195
   A11        1.91791   0.00000   0.00001   0.00000   0.00001   1.91792
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30058   0.00000  -0.00002   0.00001  -0.00001   2.30058
   A14        2.15457   0.00000   0.00001   0.00000   0.00001   2.15458
   A15        1.82705   0.00000   0.00000  -0.00001  -0.00001   1.82705
   A16        1.91409   0.00000   0.00000   0.00001   0.00000   1.91409
   A17        2.23271   0.00000   0.00001   0.00000   0.00001   2.23272
   A18        2.13636   0.00000  -0.00001  -0.00001  -0.00002   2.13634
   A19        1.91335   0.00000  -0.00001   0.00001   0.00001   1.91336
   A20        2.18300   0.00000   0.00000  -0.00001  -0.00001   2.18300
   A21        2.18675   0.00000   0.00000   0.00000   0.00000   2.18676
   A22        1.90910   0.00000   0.00000   0.00000   0.00000   1.90910
   A23        2.17466   0.00000   0.00000   0.00000   0.00000   2.17466
   A24        2.19941   0.00000   0.00000   0.00000   0.00000   2.19942
   A25        1.86117   0.00000   0.00000   0.00000   0.00000   1.86117
   A26        2.19971   0.00000  -0.00002  -0.00003  -0.00004   2.19966
   A27        2.22138   0.00000   0.00001   0.00003   0.00004   2.22142
   A28        1.93987   0.00000   0.00001   0.00000   0.00001   1.93988
   A29        1.91576   0.00000   0.00000   0.00000   0.00000   1.91576
   A30        1.95126   0.00000   0.00000   0.00001   0.00001   1.95127
   A31        1.88635   0.00000   0.00000   0.00000   0.00000   1.88635
   A32        1.88940   0.00000   0.00000   0.00000  -0.00001   1.88939
   A33        1.87900   0.00000  -0.00001  -0.00001  -0.00002   1.87899
   A34        1.96876   0.00000   0.00002   0.00001   0.00003   1.96879
   A35        1.90826   0.00000   0.00001   0.00000   0.00001   1.90826
   A36        1.91401   0.00000  -0.00001   0.00000   0.00000   1.91401
   A37        1.89346   0.00000  -0.00003  -0.00001  -0.00004   1.89342
   A38        1.91886   0.00000   0.00000   0.00000   0.00001   1.91887
   A39        1.85699   0.00000   0.00000   0.00000   0.00000   1.85699
   A40        2.29778   0.00000  -0.00003   0.00000  -0.00002   2.29776
   A41        2.15645   0.00000   0.00003  -0.00001   0.00002   2.15647
   A42        1.82751   0.00000   0.00000   0.00000   0.00000   1.82751
   A43        1.91364   0.00000   0.00000  -0.00001   0.00000   1.91364
   A44        2.23420   0.00000   0.00001   0.00000   0.00001   2.23421
   A45        2.13502   0.00000  -0.00001   0.00000  -0.00001   2.13501
   A46        1.91353   0.00000  -0.00001   0.00000   0.00000   1.91353
   A47        2.18298   0.00000   0.00001   0.00000   0.00001   2.18299
   A48        2.18661   0.00000   0.00000  -0.00001  -0.00001   2.18660
   A49        1.90775   0.00000   0.00000  -0.00001   0.00000   1.90774
   A50        2.17377   0.00000   0.00000   0.00000   0.00000   2.17377
   A51        2.20167   0.00000   0.00000   0.00001   0.00000   2.20167
   A52        1.86234   0.00000   0.00000   0.00001   0.00001   1.86234
   A53        2.18350  -0.00001   0.00000  -0.00002  -0.00002   2.18347
   A54        2.23728   0.00001   0.00000   0.00001   0.00002   2.23730
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94683
   A56        1.94743   0.00000   0.00000   0.00000   0.00000   1.94743
   A57        1.91602   0.00000   0.00000   0.00000   0.00000   1.91603
   A58        1.89747   0.00000   0.00000   0.00000   0.00000   1.89747
   A59        1.87720   0.00000   0.00000   0.00000   0.00000   1.87720
   A60        1.87619   0.00000   0.00000   0.00000   0.00000   1.87619
   A61        1.97857   0.00000   0.00000   0.00000   0.00000   1.97857
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90856   0.00000   0.00000   0.00000   0.00000   1.90856
   A64        1.90477   0.00000   0.00000   0.00000   0.00000   1.90477
   A65        1.90446   0.00000   0.00000   0.00000   0.00000   1.90446
   A66        1.85462   0.00000   0.00001   0.00000   0.00000   1.85462
   A67        2.31230  -0.00001   0.00002  -0.00001   0.00001   2.31231
   A68        2.14278   0.00001  -0.00003   0.00002  -0.00001   2.14277
   A69        1.82811   0.00000   0.00000   0.00000   0.00000   1.82810
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24195   0.00000   0.00001   0.00000   0.00000   2.24195
   A72        2.12763   0.00000  -0.00001   0.00000  -0.00001   2.12763
   A73        1.91232   0.00000  -0.00001   0.00001   0.00000   1.91233
   A74        2.18474   0.00000  -0.00001   0.00000  -0.00001   2.18474
   A75        2.18611   0.00000   0.00001  -0.00001   0.00000   2.18612
   A76        1.91213   0.00000   0.00001  -0.00001   0.00000   1.91213
   A77        2.16460   0.00000   0.00000   0.00001   0.00000   2.16460
   A78        2.20646   0.00000  -0.00001   0.00001   0.00000   2.20646
   A79        1.85861   0.00000   0.00000   0.00001   0.00000   1.85861
   A80        2.22186   0.00000   0.00001   0.00001   0.00001   2.22187
   A81        2.20271   0.00000   0.00000  -0.00001  -0.00001   2.20270
   A82        1.94334   0.00001   0.00000   0.00002   0.00002   1.94337
   A83        2.18102  -0.00001   0.00003  -0.00005  -0.00002   2.18100
   A84        2.15666   0.00000  -0.00005   0.00003  -0.00002   2.15664
   A85        1.87252   0.00000   0.00003  -0.00003   0.00000   1.87252
   A86        1.81123   0.00000  -0.00007   0.00001  -0.00006   1.81116
   A87        1.67307   0.00000  -0.00003   0.00001  -0.00002   1.67305
   A88        1.77455   0.00000   0.00005   0.00001   0.00006   1.77461
   A89        1.68387   0.00000   0.00003  -0.00003  -0.00001   1.68386
   A90        2.57842   0.00000   0.00001   0.00002   0.00003   2.57844
    D1        3.12426   0.00000   0.00001   0.00001   0.00001   3.12427
    D2        1.01560   0.00000   0.00001   0.00000   0.00001   1.01561
    D3       -1.01394   0.00000   0.00001   0.00000   0.00001  -1.01393
    D4        1.03865   0.00000   0.00001   0.00001   0.00002   1.03866
    D5       -1.07000   0.00000   0.00001   0.00000   0.00001  -1.07000
    D6       -3.09955   0.00000   0.00001   0.00000   0.00001  -3.09954
    D7       -1.07619   0.00000   0.00001   0.00001   0.00002  -1.07617
    D8        3.09834   0.00000   0.00001   0.00000   0.00002   3.09836
    D9        1.06880   0.00000   0.00001   0.00001   0.00002   1.06882
   D10       -1.77450   0.00000   0.00034   0.00035   0.00069  -1.77381
   D11        1.31186   0.00000   0.00034   0.00030   0.00064   1.31250
   D12        0.34381   0.00000   0.00034   0.00035   0.00069   0.34450
   D13       -2.85302   0.00000   0.00034   0.00030   0.00064  -2.85238
   D14        2.36633   0.00000   0.00034   0.00036   0.00070   2.36703
   D15       -0.83050   0.00000   0.00034   0.00031   0.00065  -0.82985
   D16        3.09006   0.00000  -0.00003  -0.00004  -0.00007   3.08999
   D17       -0.04296   0.00000  -0.00003  -0.00006  -0.00009  -0.04304
   D18       -0.00389   0.00000  -0.00003   0.00000  -0.00003  -0.00392
   D19       -3.13691   0.00000  -0.00003  -0.00002  -0.00004  -3.13695
   D20       -3.09601   0.00000   0.00003   0.00004   0.00007  -3.09594
   D21        0.05807   0.00000   0.00004   0.00004   0.00008   0.05815
   D22        0.00303   0.00000   0.00003   0.00001   0.00003   0.00306
   D23       -3.12607   0.00000   0.00003   0.00000   0.00004  -3.12603
   D24        0.00339   0.00000   0.00002   0.00000   0.00002   0.00341
   D25       -3.09457   0.00000   0.00013   0.00005   0.00018  -3.09439
   D26        3.13697   0.00000   0.00002   0.00001   0.00003   3.13700
   D27        0.03901   0.00000   0.00013   0.00006   0.00019   0.03920
   D28       -0.00102   0.00000  -0.00001  -0.00001  -0.00002  -0.00104
   D29       -3.13968   0.00000   0.00000   0.00000   0.00000  -3.13967
   D30        3.12805   0.00000  -0.00002   0.00000  -0.00003   3.12802
   D31       -0.01061   0.00000   0.00000   0.00000   0.00000  -0.01061
   D32       -0.00141   0.00000   0.00000   0.00001   0.00000  -0.00141
   D33        3.09584   0.00000  -0.00011  -0.00005  -0.00016   3.09568
   D34        3.13719   0.00000  -0.00002   0.00000  -0.00002   3.13717
   D35       -0.04874   0.00000  -0.00013  -0.00006  -0.00019  -0.04893
   D36        1.12666   0.00000   0.00003   0.00008   0.00011   1.12676
   D37        2.99638   0.00000   0.00006   0.00009   0.00015   2.99653
   D38       -0.59545   0.00000   0.00000   0.00012   0.00012  -0.59533
   D39       -1.96239   0.00000   0.00016   0.00014   0.00030  -1.96210
   D40       -0.09267   0.00000   0.00019   0.00015   0.00034  -0.09233
   D41        2.59868   0.00000   0.00013   0.00018   0.00031   2.59900
   D42       -1.04183   0.00000   0.00008   0.00005   0.00013  -1.04170
   D43        1.06653   0.00000   0.00006   0.00004   0.00010   1.06663
   D44        3.09638   0.00000   0.00006   0.00004   0.00010   3.09648
   D45       -3.12766   0.00000   0.00008   0.00004   0.00012  -3.12754
   D46       -1.01930   0.00000   0.00006   0.00003   0.00009  -1.01921
   D47        1.01055   0.00000   0.00006   0.00004   0.00009   1.01064
   D48        1.07163   0.00000   0.00008   0.00005   0.00014   1.07176
   D49       -3.10320   0.00000   0.00006   0.00004   0.00011  -3.10309
   D50       -1.07335   0.00000   0.00006   0.00004   0.00011  -1.07324
   D51        1.68013   0.00000   0.00048   0.00048   0.00096   1.68109
   D52       -1.39439   0.00000   0.00042   0.00048   0.00090  -1.39350
   D53       -0.43666   0.00000   0.00048   0.00048   0.00096  -0.43569
   D54        2.77201   0.00000   0.00042   0.00048   0.00090   2.77291
   D55       -2.46079   0.00000   0.00050   0.00049   0.00098  -2.45981
   D56        0.74787   0.00000   0.00044   0.00048   0.00092   0.74879
   D57       -3.07937   0.00000  -0.00008  -0.00001  -0.00009  -3.07946
   D58        0.03477   0.00000  -0.00008   0.00001  -0.00007   0.03469
   D59        0.00445   0.00000  -0.00003  -0.00001  -0.00004   0.00441
   D60        3.11858   0.00000  -0.00003   0.00001  -0.00002   3.11856
   D61        3.08634   0.00000   0.00007   0.00001   0.00008   3.08642
   D62       -0.06632   0.00000   0.00007   0.00003   0.00010  -0.06622
   D63       -0.00345   0.00000   0.00002   0.00001   0.00003  -0.00342
   D64        3.12707   0.00000   0.00002   0.00002   0.00005   3.12712
   D65       -0.00388   0.00000   0.00002   0.00001   0.00003  -0.00386
   D66        3.12612   0.00000  -0.00001   0.00005   0.00004   3.12616
   D67       -3.11987   0.00000   0.00002  -0.00001   0.00001  -3.11986
   D68        0.01013   0.00000  -0.00001   0.00004   0.00002   0.01015
   D69        0.00115   0.00000  -0.00001  -0.00001  -0.00002   0.00113
   D70        3.13993   0.00000  -0.00002   0.00002   0.00000   3.13993
   D71       -3.12934   0.00000  -0.00001  -0.00002  -0.00003  -3.12938
   D72        0.00943   0.00000  -0.00002   0.00000  -0.00002   0.00942
   D73        0.00163   0.00000   0.00000   0.00000   0.00000   0.00163
   D74       -3.12790   0.00000   0.00003  -0.00005  -0.00002  -3.12792
   D75       -3.13709   0.00000   0.00000  -0.00002  -0.00002  -3.13711
   D76        0.01657   0.00000   0.00004  -0.00007  -0.00004   0.01653
   D77       -0.83369   0.00000   0.00010   0.00006   0.00016  -0.83353
   D78       -2.72911   0.00000   0.00015   0.00006   0.00021  -2.72891
   D79        0.88056   0.00000   0.00009   0.00005   0.00014   0.88070
   D80        2.29378   0.00000   0.00006   0.00012   0.00018   2.29396
   D81        0.39836   0.00000   0.00011   0.00012   0.00022   0.39858
   D82       -2.27516   0.00000   0.00005   0.00011   0.00016  -2.27500
   D83       -1.06356   0.00000   0.00000   0.00000   0.00000  -1.06356
   D84        3.08987   0.00000   0.00000   0.00000   0.00000   3.08987
   D85        1.06567   0.00000  -0.00001   0.00000   0.00000   1.06566
   D86        1.06250   0.00000  -0.00001   0.00000  -0.00001   1.06249
   D87       -1.06726   0.00000   0.00000   0.00000   0.00000  -1.06726
   D88       -3.09146   0.00000  -0.00001   0.00000  -0.00001  -3.09147
   D89        3.14062   0.00000   0.00000   0.00000   0.00000   3.14062
   D90        1.01086   0.00000   0.00000   0.00000   0.00000   1.01086
   D91       -1.01334   0.00000  -0.00001   0.00001   0.00000  -1.01334
   D92       -0.03346   0.00000   0.00002   0.00012   0.00014  -0.03332
   D93        3.10767   0.00000   0.00001   0.00012   0.00013   3.10780
   D94        2.09852   0.00000   0.00002   0.00012   0.00014   2.09866
   D95       -1.04353   0.00000   0.00001   0.00012   0.00013  -1.04341
   D96       -2.16497   0.00000   0.00003   0.00012   0.00015  -2.16482
   D97        0.97616   0.00000   0.00001   0.00012   0.00013   0.97629
   D98        3.14123   0.00000   0.00000   0.00000   0.00000   3.14123
   D99        0.00130   0.00000   0.00002   0.00001   0.00004   0.00134
   D100       0.00004   0.00000   0.00001   0.00000   0.00001   0.00005
   D101      -3.13989   0.00000   0.00004   0.00001   0.00005  -3.13984
   D102       3.14138   0.00000  -0.00002  -0.00002  -0.00004   3.14134
   D103      -0.00290   0.00000   0.00000   0.00000   0.00000  -0.00290
   D104      -0.00057   0.00000  -0.00003  -0.00002  -0.00005  -0.00061
   D105       3.13834   0.00000  -0.00001   0.00000  -0.00001   3.13833
   D106       0.00050   0.00000   0.00001   0.00002   0.00003   0.00053
   D107      -3.13765   0.00000   0.00001  -0.00003  -0.00002  -3.13767
   D108       3.14056   0.00000  -0.00001   0.00001  -0.00001   3.14055
   D109       0.00241   0.00000  -0.00001  -0.00004  -0.00005   0.00235
   D110       0.00091   0.00000   0.00004   0.00003   0.00007   0.00098
   D111       3.14017   0.00000   0.00001   0.00001   0.00003   3.14019
   D112      -3.13799   0.00000   0.00002   0.00001   0.00003  -3.13796
   D113       0.00127   0.00000   0.00000  -0.00001  -0.00001   0.00125
   D114      -0.00085   0.00000  -0.00003  -0.00003  -0.00006  -0.00091
   D115       3.13735   0.00000  -0.00003   0.00002  -0.00001   3.13733
   D116      -3.14004   0.00000   0.00000  -0.00001  -0.00002  -3.14006
   D117      -0.00184   0.00000  -0.00001   0.00004   0.00003  -0.00181
   D118      -1.09895   0.00000  -0.00007   0.00007   0.00000  -1.09895
   D119       0.84342   0.00000  -0.00004   0.00004   0.00000   0.84342
   D120       2.98829   0.00000   0.00012   0.00002   0.00014   2.98843
   D121       2.04674   0.00000  -0.00007   0.00001  -0.00006   2.04668
   D122      -2.29408   0.00000  -0.00004  -0.00002  -0.00006  -2.29414
   D123      -0.14921   0.00000   0.00012  -0.00004   0.00008  -0.14913
   D124      -0.71718   0.00000  -0.00019  -0.00014  -0.00033  -0.71751
   D125      -2.60559   0.00000  -0.00022  -0.00011  -0.00033  -2.60592
   D126       1.51084   0.00000  -0.00039  -0.00009  -0.00048   1.51036
   D127       2.50116   0.00000   0.00011  -0.00012  -0.00001   2.50115
   D128       0.61275   0.00000   0.00008  -0.00009  -0.00001   0.61274
   D129      -1.55400   0.00000  -0.00009  -0.00008  -0.00016  -1.55416
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004438     0.001800     NO 
 RMS     Displacement     0.000900     0.001200     YES
 Predicted change in Energy=-8.757319D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.961066   -3.336648    0.337878
      3          6           0       -2.610618   -2.764757    0.008496
      4          6           0       -2.229019   -1.699479   -0.788797
      5          7           0       -1.412437   -3.240224    0.564437
      6          6           0       -0.368375   -2.484860    0.117258
      7          7           0       -0.831616   -1.528172   -0.714954
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.859857    4.109881    0.445762
     10          6           0       -1.718490    3.256693   -0.032587
     11          6           0       -1.690232    2.006564   -0.626311
     12          7           0       -0.368357    3.604262    0.130772
     13          6           0        0.424268    2.599576   -0.342488
     14          7           0       -0.353833    1.601402   -0.813927
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740453   -0.372488    1.821383
     17          6           0        3.806307   -0.397887    0.640657
     18          6           0        2.443453   -0.173188    0.519782
     19          7           0        4.237807   -0.687912   -0.663990
     20          6           0        3.175548   -0.637484   -1.518369
     21          7           0        2.055404   -0.323616   -0.829682
     22          1           0       -5.466487   -3.337556    1.917264
     23          1           0       -4.559348   -1.817021    1.814292
     24          1           0       -3.813772   -3.256570    2.542738
     25          1           0       -4.672438   -3.006242   -0.426969
     26          1           0       -3.927581   -4.432984    0.277038
     27          1           0       -2.858121   -1.061231   -1.386807
     28          1           0       -1.335588   -4.032583    1.193541
     29          1           0        0.661772   -2.641189    0.391968
     30          1           0       -3.375873    2.916625    2.221804
     31          1           0       -3.978235    4.584480    2.258993
     32          1           0       -2.266217    4.260867    2.569102
     33          1           0       -3.759880    3.831382   -0.113466
     34          1           0       -2.663052    5.164733    0.211191
     35          1           0       -2.524879    1.383119   -0.899701
     36          1           0       -0.034686    4.475110    0.530614
     37          1           0        1.501761    2.616772   -0.336265
     38          1           0        3.611173    1.022397    3.088507
     39          1           0        3.254040   -0.695311    3.407309
     40          1           0        4.775084    0.015764    3.958745
     41          1           0        5.207854   -1.361811    1.932642
     42          1           0        5.558751    0.333624    1.618138
     43          1           0        1.735231    0.081041    1.291025
     44          1           0        5.194186   -0.899997   -0.930045
     45          1           0        3.244804   -0.821711   -2.579338
     46          8           0       -0.966865    0.001746   -3.266672
     47          1           0       -1.347486   -0.766526   -3.737122
     48          1           0       -1.167534    0.838757   -3.731114
     49         25           0        0.208742   -0.111248   -1.597943
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553778   0.000000
     3  C    2.548521   1.503084   0.000000
     4  C    3.591518   2.636229   1.384237   0.000000
     5  N    3.297473   2.560496   1.403844   2.207248   0.000000
     6  C    4.435992   3.698871   2.262261   2.213539   1.364042
     7  N    4.604865   3.764638   2.284157   1.409799   2.214795
     8  C    6.996060   7.517041   7.018400   6.354495   7.529107
     9  C    7.316222   7.528286   6.893038   5.972500   7.492206
    10  C    6.981261   6.974133   6.087318   5.039457   6.531465
    11  C    6.123946   5.885257   4.900570   3.748526   5.387377
    12  N    7.864999   7.818356   6.753302   5.695379   6.937230
    13  C    7.659564   7.411666   6.173312   5.071587   6.188640
    14  N    6.621012   6.222790   4.983252   3.796415   5.144110
    15  C    9.117422   9.122628   7.865633   7.601065   6.859125
    16  C    9.558352   9.311469   7.940261   7.559595   6.903758
    17  C    8.722993   8.310240   6.868670   6.337400   5.943062
    18  C    7.538796   7.145518   5.702742   5.086642   4.927127
    19  N    9.307123   8.674161   7.187938   6.546654   6.320489
    20  C    8.619968   7.852541   6.351089   5.556029   5.671151
    21  N    7.478532   6.829309   5.332304   4.500105   4.740895
    22  H    1.094981   2.181916   3.482454   4.526286   4.274920
    23  H    1.096186   2.201592   2.820754   3.495758   3.672968
    24  H    1.097290   2.211225   2.848129   4.004385   3.111326
    25  H    2.178043   1.095540   2.121096   2.794432   3.415442
    26  H    2.183379   1.098534   2.142309   3.390158   2.798433
    27  H    3.974899   3.060808   2.215881   1.077380   3.262724
    28  H    3.379645   2.847740   2.153466   3.189241   1.014648
    29  H    5.317604   4.675171   3.297098   3.261548   2.165856
    30  H    5.946484   6.557061   6.145116   5.629157   6.671487
    31  H    7.526315   8.150782   7.806817   7.199787   8.407190
    32  H    7.546665   8.097722   7.485633   6.841242   7.811145
    33  H    7.025554   7.185042   6.696620   5.778410   7.481821
    34  H    8.413146   8.600835   7.932254   6.950235   8.504830
    35  H    5.401880   5.086298   4.247005   3.098749   4.975593
    36  H    8.699606   8.745123   7.702189   6.684422   7.837457
    37  H    8.399534   8.108030   6.781694   5.723070   6.603652
    38  H    9.091365   9.160024   7.908203   7.519969   7.055318
    39  H    8.210725   8.273804   7.087224   6.977076   6.027811
    40  H    9.951757  10.033427   8.825211   8.633578   7.772271
    41  H    9.807596   9.513798   8.173071   7.926369   7.016314
    42  H   10.545180  10.282844   8.884228   8.400964   7.904438
    43  H    6.906719   6.710953   5.350687   4.817799   4.633200
    44  H   10.230182   9.558428   8.079180   7.467469   7.166422
    45  H    9.088751   8.170656   6.690163   5.825741   6.117387
    46  O    6.770362   5.753511   4.591535   3.259918   5.038482
    47  H    6.660637   5.481054   4.429231   3.215607   4.962541
    48  H    7.409917   6.464868   5.390036   4.028228   5.928729
    49  Mn   6.395286   5.615862   4.191724   3.019913   4.134562
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349971   0.000000
     8  C    7.247257   6.522603   0.000000
     9  C    7.057337   6.103169   1.553678   0.000000
    10  C    5.900059   4.913970   2.546305   1.503152   0.000000
    11  C    4.740579   3.638604   3.549585   2.634636   1.384243
    12  N    6.089137   5.222236   3.336183   2.561726   1.403692
    13  C    5.166346   4.330621   4.451289   3.699707   2.262576
    14  N    4.191044   3.167381   4.581278   3.762903   2.283149
    15  C    5.907323   6.407661   8.270311   8.468622   7.335445
    16  C    5.785004   6.230293   8.983725   8.930211   7.637153
    17  C    4.696528   4.962414   8.296588   8.049578   6.658273
    18  C    3.662270   3.753215   7.085975   6.817276   5.421343
    19  N    5.005625   5.138840   9.098350   8.638704   7.171893
    20  C    4.318271   4.182842   8.544818   7.925995   6.428357
    21  N    3.382657   3.130335   7.282058   6.741101   5.262722
    22  H    5.473378   5.628897   7.657050   8.026467   7.831572
    23  H    4.570579   4.514035   5.947585   6.315799   6.101148
    24  H    4.283602   4.742697   7.266113   7.718281   7.310615
    25  H    4.369552   4.125475   7.520757   7.395020   6.935827
    26  H    4.060624   4.359700   8.593170   8.610984   8.006690
    27  H    3.238483   2.185440   6.040256   5.486229   4.666598
    28  H    2.118805   3.188795   8.222970   8.317589   7.401591
    29  H    1.077547   2.166631   7.769991   7.614572   6.374237
    30  H    6.530712   5.903729   1.096210   2.201013   2.818660
    31  H    8.221538   7.490667   1.095079   2.182618   3.481495
    32  H    7.424161   6.808530   1.097175   2.209928   2.842034
    33  H    7.172897   6.136883   2.177487   1.095600   2.122282
    34  H    7.986905   7.000492   2.183791   1.098394   2.142952
    35  H    4.543784   3.372964   3.898901   3.059038   2.216400
    36  H    6.980215   6.182713   3.453188   2.849944   2.153354
    37  H    5.452499   4.771647   5.344337   4.675965   3.297232
    38  H    6.079965   6.380446   7.437289   7.641393   6.567999
    39  H    5.210452   5.863386   8.028999   8.321080   7.223384
    40  H    6.889507   7.460716   9.054700   9.348538   8.282564
    41  H    5.970861   6.596410   9.889611   9.860942   8.553767
    42  H    6.732556   7.053112   9.420632   9.300943   8.014204
    43  H    3.519479   3.633486   6.256501   6.169348   4.874926
    44  H    5.877986   6.062273  10.063550   9.584327   8.115947
    45  H    4.805493   4.537865   9.172836   8.410632   6.910399
    46  O    4.241743   2.978289   6.907018   5.851697   4.649615
    47  H    4.332156   3.159071   7.616714   6.600237   5.481561
    48  H    5.147334   3.848690   6.785269   5.568708   4.452984
    49  Mn   2.984797   1.967152   6.356031   5.604548   4.184207
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207526   0.000000
    13  C    2.214346   1.364413   0.000000
    14  N    1.409014   2.214524   1.350573   0.000000
    15  C    7.146232   6.436516   5.651085   6.125714   0.000000
    16  C    7.280440   6.691236   5.669652   6.065710   1.542734
    17  C    6.131765   5.805602   4.624884   4.839395   2.547527
    18  C    4.811673   4.725118   3.536784   3.571100   3.079590
    19  N    6.511779   6.345956   5.045198   5.132894   3.876189
    20  C    5.609151   5.768132   4.408038   4.238559   4.786620
    21  N    4.415981   4.714374   3.382753   3.083888   4.456252
    22  H    7.020648   8.796097   8.663545   7.615244  10.160541
    23  H    5.367324   7.056129   6.999604   6.023247   8.898106
    24  H    6.500220   8.047327   7.783312   6.843849   8.535055
    25  H    5.836224   7.907905   7.576856   6.326964   9.893894
    26  H    6.876739   8.791291   8.293329   7.097584   9.570098
    27  H    3.369523   5.501709   5.026548   3.699901   8.327286
    28  H    6.317351   7.770870   7.031501   6.060986   7.011078
    29  H    5.307581   6.335223   5.297306   4.526059   5.107133
    30  H    3.432398   3.726984   4.595343   4.480871   8.021231
    31  H    4.495063   4.303646   5.485397   5.610516   9.275363
    32  H    3.952760   3.158869   4.298366   4.709018   7.627905
    33  H    2.806495   3.407882   4.367709   4.130933   9.278202
    34  H    3.409080   2.776178   4.051930   4.368145   8.950240
    35  H    1.077061   3.262812   3.238475   2.183677   7.834762
    36  H    3.189519   1.014685   2.119097   3.188706   6.584261
    37  H    3.262714   2.165780   1.077649   2.168494   5.033598
    38  H    6.547775   5.590249   4.941213   5.593345   1.097045
    39  H    6.929362   6.507211   5.738020   6.009199   1.097143
    40  H    8.172291   7.347495   6.641257   7.183205   1.094335
    41  H    8.091834   7.681324   6.614491   6.874345   2.171355
    42  H    7.770717   6.931085   5.944873   6.517734   2.171177
    43  H    4.372369   4.264312   3.275669   3.332643   2.961777
    44  H    7.479008   7.235715   5.945112   6.086953   4.329772
    45  H    6.013987   6.323676   4.966300   4.683839   5.838432
    46  O    3.393237   4.987882   4.151484   2.991766   8.136874
    47  H    4.181465   5.918031   5.098362   3.890951   8.776932
    48  H    3.358093   4.816728   4.137282   3.123094   8.666364
    49  Mn   3.005877   4.138420   2.995193   1.965793   6.100352
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505784   0.000000
    18  C    2.647658   1.386533   0.000000
    19  N    2.555234   1.404425   2.210422   0.000000
    20  C    3.697714   2.262003   2.214858   1.364149   0.000000
    21  N    3.773595   2.287592   1.412184   2.218795   1.351861
    22  H   10.629320   9.811019   8.633269  10.385414   9.683943
    23  H    9.411324   8.565953   7.308704   9.209056   8.504503
    24  H    9.056105   8.357966   7.263088   9.039305   8.497223
    25  H   10.029669   8.934902   7.717411   9.209957   8.270010
    26  H    9.695743   8.730823   7.667781   9.032423   8.251288
    27  H    8.276785   6.997517   5.703542   7.142411   6.049962
    28  H    7.121008   6.321059   5.443347   6.760176   6.263506
    29  H    4.881174   3.870704   3.046596   4.209319   3.739425
    30  H    8.766604   8.066581   6.805026   8.904416   8.339167
    31  H   10.038852   9.383075   8.179140  10.190451   9.628811
    32  H    8.433296   7.892936   6.785392   8.788949   8.385349
    33  H    9.678420   8.700725   7.410730   9.202722   8.369270
    34  H    9.384318   8.542822   7.393580   9.090724   8.411086
    35  H    7.954338   6.754895   5.396420   7.076627   6.079511
    36  H    6.925839   6.205759   5.267634   6.807208   6.375151
    37  H    4.907162   3.918352   3.066509   4.302824   3.845662
    38  H    2.196948   2.836768   3.064530   4.171218   4.916125
    39  H    2.197453   2.836869   3.044253   4.188476   4.926644
    40  H    2.172616   3.481285   4.159167   4.706751   5.743173
    41  H    1.099819   2.136049   3.324291   2.852652   4.069937
    42  H    1.099780   2.135799   3.341905   2.827815   4.057140
    43  H    3.085178   2.222996   1.077509   3.267455   3.237822
    44  H    2.838044   2.155325   3.193240   1.015099   2.118947
    45  H    4.669594   3.295949   3.266083   2.161601   1.079070
    46  O    7.655182   6.181432   5.098833   5.859880   4.541449
    47  H    8.253195   6.772180   5.731012   6.375407   5.039578
    48  H    8.197660   6.736525   5.668631   6.399663   5.092925
    49  Mn   5.682996   4.246878   3.079372   4.175905   3.014166
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556190   0.000000
    23  H    7.278447   1.773565   0.000000
    24  H    7.377171   1.768966   1.777306   0.000000
    25  H    7.254138   2.497141   2.539742   3.101472   0.000000
    26  H    7.342196   2.501707   3.099281   2.555445   1.756710
    27  H    4.999719   4.785616   3.703030   4.601533   2.827738
    28  H    5.417443   4.251019   3.960640   2.926418   3.848895
    29  H    2.967454   6.353504   5.473787   5.003498   5.409040
    30  H    7.022072   6.601379   4.896334   6.197023   6.616452
    31  H    8.368639   8.067858   6.443188   7.847906   8.081793
    32  H    7.158605   8.270590   6.539794   7.675120   8.220536
    33  H    7.182931   7.643955   6.021616   7.569503   6.905371
    34  H    7.312265   9.113663   7.410180   8.813547   8.438585
    35  H    4.888439   6.234832   4.663231   5.919320   4.909376
    36  H    5.408018   9.615874   7.855655   8.837930   8.854171
    37  H    3.032468   9.438692   7.811559   8.428505   8.351482
    38  H    4.425424  10.138289   8.743187   8.587038   9.859347
    39  H    4.418934   9.233054   8.052637   7.567133   9.103359
    40  H    5.517325  10.968235   9.751379   9.299553  10.845399
    41  H    4.318127  10.855660   9.778520   9.238618  10.290388
    42  H    4.324029  11.624238  10.345998  10.079116  10.955109
    43  H    2.182580   7.996482   6.595314   6.595291   7.317175
    44  H    3.192842  11.300390  10.173679   9.937654  10.101467
    45  H    2.173493  10.121043   9.011072   9.054706   8.490441
    46  O    3.896009   7.633527   6.483058   7.243669   5.553664
    47  H    4.497670   7.453084   6.499062   7.191629   5.198918
    48  H    4.489627   8.235701   7.022043   7.945785   6.163258
    49  Mn   2.011339   7.414444   6.106365   6.574109   5.794661
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909072   0.000000
    28  H    2.778260   4.219625   0.000000
    29  H    4.928073   4.248524   2.562800   0.000000
    30  H    7.622549   5.395691   7.315161   7.109161   0.000000
    31  H    9.232843   6.813265   9.075932   8.787817   1.773686
    32  H    9.143125   6.657650   8.458105   7.807137   1.777340
    33  H    8.275286   5.135390   8.332310   7.854975   2.537268
    34  H    9.680886   6.430730   9.344399   8.486434   3.099140
    35  H    6.097487   2.514591   5.926711   5.293222   3.580451
    36  H    9.724869   6.503796   8.632072   7.151642   4.056172
    37  H    8.919247   5.799993   7.389505   5.374203   5.515881
    38  H    9.721027   8.137672   7.322169   5.421452   7.290959
    39  H    8.680120   7.776630   6.091210   4.427028   7.642464
    40  H   10.444267   9.380867   7.834270   6.058104   8.824401
    41  H    9.779024   8.727488   7.106049   4.967629   9.595259
    42  H   10.700916   9.045389   8.171656   5.859472   9.320076
    43  H    7.312458   5.438240   5.134329   3.061234   5.918637
    44  H    9.856252   8.066863   7.547229   5.032122   9.896801
    45  H    8.523103   6.222958   6.747171   4.337190   8.992191
    46  O    6.402386   2.870656   6.025385   4.798250   6.665074
    47  H    6.017748   2.809422   5.914280   4.959926   7.293062
    48  H    7.174566   3.458875   6.928955   5.697033   6.680684
    49  Mn   6.269141   3.217561   5.055117   3.250475   6.050450
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769717   0.000000
    33  H    2.498680   3.100268   0.000000
    34  H    2.501978   2.556208   1.756775   0.000000
    35  H    4.726342   4.514525   2.852610   3.943828   0.000000
    36  H    4.307068   3.030028   3.834879   2.736041   4.219867
    37  H    6.374762   5.034070   5.404607   4.912992   4.248905
    38  H    8.424704   6.730615   8.513251   8.050081   7.327145
    39  H    9.027770   7.465891   9.059905   8.920049   7.501074
    40  H   10.019127   8.338580  10.197424   9.791931   8.874887
    41  H   10.947562   9.374503  10.562956  10.368719   8.680551
    42  H   10.461098   8.806684  10.102952   9.639355   8.531473
    43  H    7.339048   5.925876   6.799551   6.808441   4.964194
    44  H   11.152702   9.722970  10.160120   9.990974   8.049689
    45  H   10.237610   9.094526   8.763413   8.861566   6.400914
    46  O    7.784779   7.340619   5.692956   6.452055   3.152483
    47  H    8.456211   8.117094   6.331768   7.245670   3.749425
    48  H    7.603412   7.253321   5.363156   6.040895   3.186787
    49  Mn   7.379471   6.527256   5.787742   6.273448   3.192703
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562336   0.000000
    38  H    5.635276   4.326744   0.000000
    39  H    6.769369   5.296671   1.783171   0.000000
    40  H    7.400793   5.993913   1.767855   1.767282   0.000000
    41  H    7.969915   5.891704   3.093519   2.536977   2.487991
    42  H    7.044229   5.048923   2.535637   3.093790   2.488697
    43  H    4.797778   3.022005   2.763377   2.718118   4.044960
    44  H    7.639790   5.133638   4.727609   4.755913   4.991446
    45  H    6.962986   4.460129   5.971552   5.987989   6.766806
    46  O    5.941323   4.638939   7.898636   7.927418   9.229129
    47  H    6.885620   5.579493   8.624254   8.498354   9.865303
    48  H    5.715657   4.670276   8.329285   8.535852   9.753254
    49  Mn   5.062084   3.271976   5.901229   5.887914   7.193358
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759699   0.000000
    43  H    3.814787   3.845791   0.000000
    44  H    2.899730   2.854464   4.226104   0.000000
    45  H    4.950074   4.930310   4.251292   2.554679   0.000000
    46  O    8.186531   8.158135   5.299076   6.650677   4.346109
    47  H    8.687523   8.808249   5.958504   7.119759   4.736310
    48  H    8.807167   8.608866   5.849962   7.165245   4.853089
    49  Mn   6.246604   6.258090   3.273115   5.091450   3.268879
                   46         47         48         49
    46  O    0.000000
    47  H    0.977976   0.000000
    48  H    0.978040   1.615348   0.000000
    49  Mn   2.044376   2.725311   2.710546   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351409   -2.778613   -2.118108
      2          6           0        3.897429   -3.268418   -0.715175
      3          6           0        2.551287   -2.732928   -0.314659
      4          6           0        2.182838   -1.704779    0.535792
      5          7           0        1.340846   -3.208451   -0.843325
      6          6           0        0.302305   -2.488624   -0.329620
      7          7           0        0.781058   -1.555427    0.520298
      8          6           0        2.888948    4.062406   -2.037260
      9          6           0        2.672685    4.156505   -0.501587
     10          6           0        1.564104    3.266268   -0.013743
     11          6           0        1.578462    1.994702    0.533107
     12          7           0        0.203330    3.595881   -0.113741
     13          6           0       -0.554545    2.560587    0.350389
     14          7           0        0.256809    1.559458    0.754730
     15          6           0       -4.262679    0.045258   -3.093100
     16          6           0       -4.900611   -0.404647   -1.762441
     17          6           0       -3.922335   -0.457349   -0.618945
     18          6           0       -2.559704   -0.213377   -0.540287
     19          7           0       -4.299605   -0.803031    0.688947
     20          6           0       -3.206851   -0.765631    1.504661
     21          7           0       -2.118683   -0.406844    0.787243
     22          1           0        5.342065   -3.184384   -2.348185
     23          1           0        4.414986   -1.684875   -2.154458
     24          1           0        3.665855   -3.109330   -2.908479
     25          1           0        4.631691   -2.954123    0.034683
     26          1           0        3.883991   -4.366674   -0.694478
     27          1           0        2.823634   -1.078167    1.133692
     28          1           0        1.253159   -3.978193   -1.498549
     29          1           0       -0.734802   -2.652741   -0.571655
     30          1           0        3.140613    3.039098   -2.339223
     31          1           0        3.714101    4.717509   -2.335858
     32          1           0        1.997066    4.375581   -2.594271
     33          1           0        3.597533    3.873336    0.013010
     34          1           0        2.467834    5.198325   -0.220314
     35          1           0        2.432791    1.376317    0.751696
     36          1           0       -0.159212    4.474945   -0.467852
     37          1           0       -1.631645    2.559073    0.384759
     38          1           0       -3.842597    1.055834   -3.017105
     39          1           0       -3.470010   -0.642349   -3.413404
     40          1           0       -5.022056    0.061835   -3.880908
     41          1           0       -5.355817   -1.397227   -1.893488
     42          1           0       -5.721976    0.278970   -1.502553
     43          1           0       -1.885259    0.081645   -1.327124
     44          1           0       -5.241722   -1.041591    0.982088
     45          1           0       -3.233078   -0.990217    2.559775
     46          8           0        0.987642   -0.118931    3.121068
     47          1           0        1.398097   -0.897296    3.547814
     48          1           0        1.192116    0.703699    3.608954
     49         25           0       -0.248049   -0.190672    1.493987
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066218      0.1614111      0.1235721
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1396121977 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000048   -0.000006    0.000090 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1094.35850539     A.U. after   14 cycles
            NFock= 14  Conv=0.83D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000147   -0.000001089    0.000002550
      3        6          -0.000001068    0.000001776   -0.000007549
      4        6          -0.000005937    0.000004552    0.000007245
      5        7           0.000005287    0.000000445    0.000000791
      6        6          -0.000004751   -0.000001094    0.000003175
      7        7           0.000007863   -0.000002255   -0.000011094
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001452    0.000002962    0.000000982
     10        6          -0.000003052   -0.000003924   -0.000004422
     11        6          -0.000005254    0.000001084   -0.000000037
     12        7           0.000000744    0.000001298    0.000001178
     13        6          -0.000005926    0.000000272   -0.000000928
     14        7           0.000017858   -0.000004128    0.000003199
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000004200    0.000001267    0.000000510
     17        6           0.000013731   -0.000003648   -0.000011982
     18        6          -0.000004680    0.000004883   -0.000000929
     19        7          -0.000005077   -0.000002116    0.000008531
     20        6           0.000001879   -0.000003492   -0.000003385
     21        7          -0.000004633    0.000010480    0.000003746
     22        1          -0.000000073    0.000000053   -0.000000525
     23        1          -0.000000066    0.000000315    0.000000202
     24        1          -0.000000115    0.000000418   -0.000000309
     25        1          -0.000000265   -0.000001420   -0.000000437
     26        1           0.000000838    0.000000019    0.000000905
     27        1           0.000001689   -0.000000695   -0.000001375
     28        1          -0.000000869   -0.000000434    0.000000385
     29        1           0.000000025   -0.000000137    0.000000102
     30        1          -0.000000006   -0.000000080   -0.000000180
     31        1           0.000000373   -0.000000073   -0.000000018
     32        1          -0.000000024    0.000000012    0.000000584
     33        1          -0.000000307   -0.000000490    0.000001189
     34        1          -0.000000186   -0.000000260   -0.000000864
     35        1           0.000000562    0.000000869   -0.000002310
     36        1          -0.000000447    0.000000141    0.000000318
     37        1          -0.000000277    0.000000304    0.000000885
     38        1           0.000000307    0.000000428    0.000000139
     39        1           0.000000446   -0.000000018   -0.000000242
     40        1           0.000000199    0.000000214   -0.000000340
     41        1           0.000001150    0.000000895   -0.000000154
     42        1           0.000000014    0.000000577    0.000001088
     43        1           0.000000395   -0.000001817    0.000000339
     44        1           0.000000362   -0.000000524   -0.000001004
     45        1           0.000000444    0.000000766    0.000000199
     46        8          -0.000004676    0.000016892   -0.000017208
     47        1          -0.000000670   -0.000001758    0.000004575
     48        1           0.000003205   -0.000009870    0.000006670
     49       25          -0.000005325   -0.000011105    0.000014493
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017858 RMS     0.000004334

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000012271 RMS     0.000001946
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26
 DE=  1.33D-09 DEPred=-8.76D-09 R=-1.52D-01
 Trust test=-1.52D-01 RLast= 3.08D-03 DXMaxT set to 3.57D-01
 ITU= -1 -1  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00046   0.00093   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00275   0.00408   0.00866   0.01008   0.01149
     Eigenvalues ---    0.01276   0.01448   0.01584   0.01678   0.01812
     Eigenvalues ---    0.01877   0.01903   0.01918   0.01950   0.01996
     Eigenvalues ---    0.02068   0.02211   0.02262   0.02275   0.02473
     Eigenvalues ---    0.02842   0.03286   0.03381   0.03992   0.04025
     Eigenvalues ---    0.04117   0.04374   0.04506   0.04692   0.04829
     Eigenvalues ---    0.05025   0.05303   0.05325   0.05337   0.05348
     Eigenvalues ---    0.05358   0.05390   0.05558   0.05562   0.05569
     Eigenvalues ---    0.07902   0.09036   0.09446   0.09469   0.09542
     Eigenvalues ---    0.10306   0.12847   0.12888   0.12980   0.13092
     Eigenvalues ---    0.14773   0.15526   0.15721   0.15970   0.15981
     Eigenvalues ---    0.15995   0.15998   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16009   0.16010   0.16012   0.16016   0.16043
     Eigenvalues ---    0.16143   0.16300   0.17476   0.20447   0.22010
     Eigenvalues ---    0.22431   0.22707   0.22850   0.23103   0.23493
     Eigenvalues ---    0.23571   0.23901   0.24337   0.24883   0.26094
     Eigenvalues ---    0.27129   0.27350   0.27443   0.28188   0.31753
     Eigenvalues ---    0.31918   0.32036   0.33739   0.33749   0.33872
     Eigenvalues ---    0.33880   0.33966   0.33973   0.33979   0.33992
     Eigenvalues ---    0.34071   0.34125   0.34192   0.34200   0.34248
     Eigenvalues ---    0.34271   0.34331   0.36163   0.36226   0.36340
     Eigenvalues ---    0.36346   0.36387   0.36465   0.38879   0.39782
     Eigenvalues ---    0.40073   0.42799   0.42949   0.43154   0.45114
     Eigenvalues ---    0.45145   0.45153   0.45225   0.45738   0.46505
     Eigenvalues ---    0.50385   0.50566   0.51565   0.51681   0.53324
     Eigenvalues ---    0.53500   0.53576   0.613791000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.23277649D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.93018   -0.59090   -0.91202    0.60818   -0.03544
 Iteration  1 RMS(Cart)=  0.00108344 RMS(Int)=  0.00000041
 Iteration  2 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93622   0.00000   0.00001   0.00000   0.00001   2.93622
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07358   0.00000   0.00000   0.00000   0.00000   2.07357
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07593   0.00000   0.00000   0.00000   0.00000   2.07592
    R8        2.61583   0.00000   0.00000   0.00000   0.00000   2.61583
    R9        2.65288   0.00000   0.00000   0.00000   0.00000   2.65288
   R10        2.66413   0.00000   0.00000   0.00000   0.00000   2.66414
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57767   0.00000   0.00000  -0.00001   0.00000   2.57766
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55107   0.00000   0.00000   0.00000   0.00000   2.55108
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71738   0.00000   0.00001  -0.00001   0.00000   3.71738
   R17        2.93603   0.00000  -0.00001   0.00000  -0.00001   2.93602
   R18        2.07154   0.00000   0.00000   0.00000   0.00000   2.07154
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07336   0.00000   0.00000   0.00000   0.00000   2.07336
   R21        2.84055   0.00000   0.00000   0.00000   0.00000   2.84054
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07566   0.00000   0.00000   0.00000   0.00000   2.07567
   R24        2.61584   0.00000   0.00000   0.00000   0.00000   2.61584
   R25        2.65259   0.00000   0.00000   0.00000   0.00000   2.65259
   R26        2.66265   0.00001   0.00000   0.00001   0.00001   2.66266
   R27        2.03535   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57837   0.00000   0.00000   0.00000   0.00000   2.57837
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   R30        2.55221   0.00000   0.00000   0.00000   0.00000   2.55221
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.71481   0.00000   0.00000   0.00000   0.00000   3.71481
   R33        2.91534   0.00000   0.00000   0.00000   0.00000   2.91535
   R34        2.07311   0.00000   0.00000   0.00000   0.00000   2.07312
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84552   0.00000   0.00000   0.00000   0.00000   2.84552
   R38        2.07836   0.00000   0.00000   0.00000   0.00000   2.07836
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07828
   R40        2.62017   0.00000   0.00000   0.00001   0.00000   2.62017
   R41        2.65398  -0.00001   0.00000  -0.00001  -0.00001   2.65397
   R42        2.66864   0.00000   0.00000  -0.00001  -0.00001   2.66863
   R43        2.03620   0.00000   0.00000   0.00000   0.00000   2.03620
   R44        2.57787   0.00000   0.00000   0.00000   0.00000   2.57787
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55465   0.00000   0.00000   0.00000   0.00001   2.55465
   R47        2.03915   0.00000   0.00000   0.00000   0.00000   2.03915
   R48        3.80088   0.00000  -0.00005   0.00000  -0.00004   3.80084
   R49        1.84811   0.00000   0.00000   0.00000   0.00000   1.84810
   R50        1.84823  -0.00001   0.00001  -0.00001   0.00000   1.84823
   R51        3.86331   0.00001   0.00018  -0.00003   0.00014   3.86345
    A1        1.91478   0.00000   0.00000   0.00000   0.00000   1.91478
    A2        1.94058   0.00000  -0.00001   0.00000  -0.00001   1.94057
    A3        1.95283   0.00000  -0.00001   0.00000  -0.00001   1.95282
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87780   0.00000   0.00001   0.00000   0.00002   1.87782
    A6        1.88922   0.00000   0.00000   0.00000   0.00000   1.88923
    A7        1.97138   0.00000  -0.00001  -0.00002  -0.00003   1.97136
    A8        1.90896   0.00000   0.00000   0.00000   0.00000   1.90896
    A9        1.91319   0.00000   0.00000   0.00001   0.00000   1.91319
   A10        1.89195   0.00000   0.00002   0.00001   0.00003   1.89197
   A11        1.91792   0.00000   0.00000   0.00000   0.00000   1.91792
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85680
   A13        2.30058   0.00000   0.00001   0.00000   0.00001   2.30058
   A14        2.15458  -0.00001   0.00000  -0.00001  -0.00001   2.15457
   A15        1.82705   0.00000  -0.00001   0.00001   0.00000   1.82705
   A16        1.91409   0.00000   0.00001  -0.00001   0.00000   1.91409
   A17        2.23272   0.00000   0.00002   0.00001   0.00002   2.23274
   A18        2.13634   0.00000  -0.00002   0.00001  -0.00002   2.13632
   A19        1.91336   0.00000   0.00001  -0.00001   0.00000   1.91336
   A20        2.18300   0.00000  -0.00001   0.00001  -0.00001   2.18299
   A21        2.18676   0.00000   0.00001   0.00000   0.00001   2.18676
   A22        1.90910   0.00000   0.00000   0.00000   0.00000   1.90910
   A23        2.17466   0.00000   0.00000   0.00000   0.00000   2.17466
   A24        2.19942   0.00000   0.00000   0.00000   0.00000   2.19942
   A25        1.86117   0.00000   0.00000   0.00000   0.00000   1.86117
   A26        2.19966   0.00000  -0.00004  -0.00001  -0.00005   2.19961
   A27        2.22142   0.00000   0.00003   0.00001   0.00004   2.22146
   A28        1.93988   0.00000   0.00001   0.00000   0.00001   1.93989
   A29        1.91576   0.00000   0.00000   0.00000   0.00000   1.91576
   A30        1.95127   0.00000   0.00000   0.00001   0.00001   1.95128
   A31        1.88635   0.00000   0.00000   0.00000   0.00000   1.88635
   A32        1.88939   0.00000  -0.00001   0.00000  -0.00001   1.88938
   A33        1.87899   0.00000  -0.00001  -0.00001  -0.00002   1.87897
   A34        1.96879   0.00000   0.00002   0.00001   0.00003   1.96882
   A35        1.90826   0.00000   0.00001   0.00000   0.00000   1.90827
   A36        1.91401   0.00000   0.00000   0.00000   0.00000   1.91401
   A37        1.89342   0.00000  -0.00003  -0.00001  -0.00004   1.89337
   A38        1.91887   0.00000   0.00000   0.00001   0.00001   1.91888
   A39        1.85699   0.00000   0.00000   0.00000   0.00000   1.85699
   A40        2.29776   0.00001  -0.00001   0.00001   0.00000   2.29776
   A41        2.15647  -0.00001   0.00001  -0.00001   0.00000   2.15647
   A42        1.82751   0.00000   0.00000   0.00000   0.00000   1.82751
   A43        1.91364   0.00000  -0.00001   0.00001   0.00000   1.91364
   A44        2.23421   0.00000   0.00002  -0.00001   0.00001   2.23422
   A45        2.13501   0.00000  -0.00001   0.00000  -0.00001   2.13500
   A46        1.91353   0.00000   0.00000  -0.00001  -0.00001   1.91353
   A47        2.18299   0.00000   0.00000   0.00000   0.00001   2.18300
   A48        2.18660   0.00000   0.00000   0.00000   0.00000   2.18660
   A49        1.90774   0.00000  -0.00001   0.00001   0.00001   1.90775
   A50        2.17377   0.00000   0.00000  -0.00001  -0.00001   2.17376
   A51        2.20167   0.00000   0.00001  -0.00001   0.00000   2.20167
   A52        1.86234   0.00000   0.00001  -0.00001   0.00000   1.86234
   A53        2.18347  -0.00001  -0.00004  -0.00001  -0.00005   2.18343
   A54        2.23730   0.00001   0.00003   0.00002   0.00005   2.23735
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94683
   A56        1.94743   0.00000   0.00000   0.00000   0.00000   1.94743
   A57        1.91603   0.00000   0.00000   0.00000   0.00000   1.91602
   A58        1.89747   0.00000   0.00000   0.00000   0.00000   1.89747
   A59        1.87720   0.00000   0.00000   0.00000   0.00000   1.87719
   A60        1.87619   0.00000   0.00000   0.00000   0.00001   1.87620
   A61        1.97857   0.00000  -0.00001   0.00000  -0.00001   1.97857
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90856   0.00000   0.00000   0.00000   0.00000   1.90856
   A64        1.90477   0.00000   0.00001   0.00000   0.00000   1.90477
   A65        1.90446   0.00000   0.00000   0.00000   0.00001   1.90447
   A66        1.85462   0.00000   0.00000   0.00000   0.00000   1.85462
   A67        2.31231  -0.00001  -0.00001  -0.00001  -0.00002   2.31229
   A68        2.14277   0.00001   0.00002   0.00000   0.00002   2.14279
   A69        1.82810   0.00000   0.00000   0.00001   0.00000   1.82811
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24195   0.00000   0.00000   0.00000   0.00000   2.24195
   A72        2.12763   0.00000   0.00000   0.00000   0.00000   2.12762
   A73        1.91233   0.00000   0.00001  -0.00001   0.00000   1.91232
   A74        2.18474   0.00000  -0.00001   0.00001   0.00000   2.18474
   A75        2.18612   0.00000   0.00000   0.00000   0.00000   2.18612
   A76        1.91213   0.00000  -0.00001   0.00001   0.00000   1.91213
   A77        2.16460   0.00000   0.00000  -0.00001   0.00000   2.16459
   A78        2.20646   0.00000   0.00000   0.00000   0.00000   2.20646
   A79        1.85861   0.00000   0.00000   0.00000   0.00000   1.85861
   A80        2.22187   0.00000   0.00001   0.00002   0.00003   2.22190
   A81        2.20270   0.00000  -0.00001  -0.00001  -0.00002   2.20268
   A82        1.94337   0.00000   0.00003   0.00000   0.00003   1.94340
   A83        2.18100   0.00000  -0.00004   0.00000  -0.00005   2.18096
   A84        2.15664   0.00000  -0.00001   0.00001   0.00000   2.15664
   A85        1.87252   0.00000   0.00003   0.00000   0.00002   1.87254
   A86        1.81116   0.00000  -0.00005   0.00001  -0.00004   1.81112
   A87        1.67305   0.00000  -0.00002   0.00000  -0.00002   1.67304
   A88        1.77461   0.00000   0.00004   0.00000   0.00004   1.77465
   A89        1.68386   0.00000   0.00000  -0.00002  -0.00002   1.68384
   A90        2.57844   0.00000   0.00002   0.00001   0.00002   2.57847
    D1        3.12427   0.00000   0.00002   0.00000   0.00002   3.12429
    D2        1.01561   0.00000   0.00000   0.00000   0.00001   1.01562
    D3       -1.01393   0.00000   0.00001   0.00000   0.00000  -1.01393
    D4        1.03866   0.00000   0.00002   0.00001   0.00003   1.03869
    D5       -1.07000   0.00000   0.00001   0.00000   0.00001  -1.06998
    D6       -3.09954   0.00000   0.00001   0.00000   0.00001  -3.09953
    D7       -1.07617   0.00000   0.00003   0.00001   0.00004  -1.07613
    D8        3.09836   0.00000   0.00002   0.00001   0.00002   3.09838
    D9        1.06882   0.00000   0.00002   0.00000   0.00002   1.06883
   D10       -1.77381   0.00000   0.00060   0.00034   0.00094  -1.77287
   D11        1.31250   0.00000   0.00056   0.00029   0.00085   1.31334
   D12        0.34450   0.00000   0.00060   0.00034   0.00094   0.34544
   D13       -2.85238   0.00000   0.00056   0.00028   0.00085  -2.85153
   D14        2.36703   0.00000   0.00061   0.00035   0.00096   2.36799
   D15       -0.82985   0.00000   0.00057   0.00029   0.00086  -0.82899
   D16        3.08999   0.00000  -0.00005  -0.00004  -0.00009   3.08990
   D17       -0.04304   0.00000  -0.00008  -0.00005  -0.00013  -0.04317
   D18       -0.00392   0.00000  -0.00002   0.00001   0.00000  -0.00393
   D19       -3.13695   0.00000  -0.00004   0.00000  -0.00004  -3.13700
   D20       -3.09594   0.00000   0.00005   0.00003   0.00008  -3.09586
   D21        0.05815   0.00000   0.00005   0.00005   0.00010   0.05825
   D22        0.00306   0.00000   0.00002  -0.00001   0.00001   0.00307
   D23       -3.12603   0.00000   0.00002   0.00001   0.00003  -3.12600
   D24        0.00341   0.00000   0.00001  -0.00001   0.00000   0.00341
   D25       -3.09439   0.00000   0.00017   0.00004   0.00022  -3.09418
   D26        3.13700   0.00000   0.00003   0.00000   0.00004   3.13704
   D27        0.03920   0.00000   0.00020   0.00006   0.00025   0.03945
   D28       -0.00104   0.00000  -0.00001   0.00000   0.00000  -0.00105
   D29       -3.13967   0.00000   0.00000   0.00002   0.00001  -3.13966
   D30        3.12802   0.00000  -0.00002  -0.00001  -0.00003   3.12799
   D31       -0.01061   0.00000  -0.00001   0.00000  -0.00001  -0.01062
   D32       -0.00141   0.00000   0.00000   0.00000   0.00000  -0.00141
   D33        3.09568   0.00000  -0.00017  -0.00005  -0.00022   3.09545
   D34        3.13717   0.00000  -0.00001  -0.00001  -0.00002   3.13715
   D35       -0.04893   0.00000  -0.00018  -0.00006  -0.00024  -0.04917
   D36        1.12676   0.00000   0.00010  -0.00001   0.00009   1.12685
   D37        2.99653   0.00000   0.00013  -0.00001   0.00013   2.99665
   D38       -0.59533   0.00000   0.00010   0.00001   0.00011  -0.59522
   D39       -1.96210   0.00000   0.00030   0.00005   0.00035  -1.96175
   D40       -0.09233   0.00000   0.00033   0.00006   0.00039  -0.09194
   D41        2.59900   0.00000   0.00030   0.00007   0.00037   2.59937
   D42       -1.04170   0.00000   0.00009   0.00004   0.00013  -1.04157
   D43        1.06663   0.00000   0.00007   0.00003   0.00010   1.06673
   D44        3.09648   0.00000   0.00008   0.00003   0.00010   3.09659
   D45       -3.12754   0.00000   0.00008   0.00004   0.00012  -3.12742
   D46       -1.01921   0.00000   0.00006   0.00003   0.00009  -1.01912
   D47        1.01064   0.00000   0.00007   0.00003   0.00009   1.01073
   D48        1.07176   0.00000   0.00009   0.00005   0.00014   1.07190
   D49       -3.10309   0.00000   0.00008   0.00003   0.00011  -3.10298
   D50       -1.07324   0.00000   0.00008   0.00003   0.00011  -1.07313
   D51        1.68109   0.00000   0.00074   0.00044   0.00117   1.68226
   D52       -1.39350   0.00000   0.00070   0.00042   0.00112  -1.39238
   D53       -0.43569   0.00000   0.00074   0.00044   0.00118  -0.43451
   D54        2.77291   0.00000   0.00069   0.00043   0.00112   2.77403
   D55       -2.45981   0.00000   0.00075   0.00045   0.00120  -2.45861
   D56        0.74879   0.00000   0.00071   0.00043   0.00114   0.74993
   D57       -3.07946   0.00000  -0.00006  -0.00001  -0.00006  -3.07952
   D58        0.03469   0.00000  -0.00002  -0.00001  -0.00003   0.03466
   D59        0.00441   0.00000  -0.00002   0.00001  -0.00001   0.00440
   D60        3.11856   0.00000   0.00001   0.00000   0.00002   3.11858
   D61        3.08642   0.00000   0.00004   0.00001   0.00005   3.08647
   D62       -0.06622   0.00000   0.00007   0.00002   0.00009  -0.06614
   D63       -0.00342   0.00000   0.00001  -0.00001   0.00000  -0.00342
   D64        3.12712   0.00000   0.00004   0.00000   0.00004   3.12716
   D65       -0.00386   0.00000   0.00002  -0.00001   0.00002  -0.00384
   D66        3.12616   0.00000   0.00006   0.00001   0.00007   3.12623
   D67       -3.11986   0.00000  -0.00001   0.00000  -0.00001  -3.11988
   D68        0.01015   0.00000   0.00002   0.00002   0.00004   0.01019
   D69        0.00113   0.00000   0.00000   0.00000   0.00001   0.00114
   D70        3.13993   0.00000   0.00000   0.00001   0.00002   3.13994
   D71       -3.12938   0.00000  -0.00003  -0.00001  -0.00003  -3.12941
   D72        0.00942   0.00000  -0.00003   0.00000  -0.00002   0.00940
   D73        0.00163   0.00000  -0.00002   0.00000  -0.00001   0.00161
   D74       -3.12792   0.00000  -0.00005  -0.00002  -0.00007  -3.12799
   D75       -3.13711   0.00000  -0.00002  -0.00001  -0.00002  -3.13714
   D76        0.01653   0.00000  -0.00005  -0.00003  -0.00008   0.01645
   D77       -0.83353   0.00000   0.00008   0.00002   0.00010  -0.83343
   D78       -2.72891   0.00000   0.00011   0.00001   0.00012  -2.72879
   D79        0.88070   0.00000   0.00006   0.00001   0.00008   0.88077
   D80        2.29396   0.00000   0.00012   0.00004   0.00016   2.29412
   D81        0.39858   0.00000   0.00015   0.00003   0.00018   0.39876
   D82       -2.27500   0.00000   0.00010   0.00004   0.00014  -2.27486
   D83       -1.06356   0.00000  -0.00001   0.00000  -0.00001  -1.06357
   D84        3.08987   0.00000  -0.00001   0.00000  -0.00001   3.08986
   D85        1.06566   0.00000  -0.00001   0.00000  -0.00001   1.06566
   D86        1.06249   0.00000  -0.00001   0.00000  -0.00001   1.06249
   D87       -1.06726   0.00000  -0.00001   0.00000  -0.00001  -1.06727
   D88       -3.09147   0.00000  -0.00001   0.00000  -0.00001  -3.09147
   D89        3.14062   0.00000   0.00000   0.00000   0.00000   3.14062
   D90        1.01086   0.00000   0.00000   0.00000   0.00000   1.01086
   D91       -1.01334   0.00000   0.00000   0.00000   0.00000  -1.01334
   D92       -0.03332   0.00000   0.00021   0.00010   0.00032  -0.03300
   D93        3.10780   0.00000   0.00020   0.00011   0.00031   3.10810
   D94        2.09866   0.00000   0.00021   0.00010   0.00031   2.09898
   D95       -1.04341   0.00000   0.00020   0.00010   0.00031  -1.04310
   D96       -2.16482   0.00000   0.00022   0.00010   0.00032  -2.16450
   D97        0.97629   0.00000   0.00021   0.00010   0.00031   0.97660
   D98        3.14123   0.00000   0.00000   0.00000   0.00000   3.14123
   D99        0.00134   0.00000   0.00001  -0.00001   0.00000   0.00133
   D100       0.00005   0.00000   0.00001  -0.00001   0.00000   0.00005
   D101      -3.13984   0.00000   0.00002  -0.00001   0.00001  -3.13984
   D102       3.14134   0.00000   0.00001   0.00000   0.00001   3.14135
   D103      -0.00290   0.00000   0.00000   0.00000   0.00000  -0.00290
   D104      -0.00061   0.00000   0.00000   0.00001   0.00001  -0.00061
   D105       3.13833   0.00000   0.00000   0.00000   0.00000   3.13833
   D106       0.00053   0.00000  -0.00002   0.00000  -0.00001   0.00051
   D107      -3.13767   0.00000  -0.00003  -0.00002  -0.00005  -3.13772
   D108       3.14055   0.00000  -0.00002   0.00001  -0.00001   3.14054
   D109       0.00235   0.00000  -0.00004  -0.00001  -0.00005   0.00230
   D110       0.00098   0.00000  -0.00001   0.00000  -0.00001   0.00096
   D111       3.14019   0.00000   0.00000   0.00000  -0.00001   3.14018
   D112      -3.13796   0.00000  -0.00001   0.00000  -0.00001  -3.13797
   D113       0.00125   0.00000   0.00000   0.00000   0.00000   0.00125
   D114      -0.00091   0.00000   0.00002   0.00000   0.00002  -0.00090
   D115       3.13733   0.00000   0.00003   0.00002   0.00005   3.13739
   D116      -3.14006   0.00000   0.00001   0.00000   0.00001  -3.14005
   D117      -0.00181   0.00000   0.00003   0.00002   0.00005  -0.00176
   D118      -1.09895   0.00000  -0.00008  -0.00001  -0.00009  -1.09905
   D119       0.84342   0.00000  -0.00006  -0.00001  -0.00007   0.84336
   D120       2.98843   0.00000   0.00005  -0.00004   0.00000   2.98843
   D121       2.04668   0.00000  -0.00011  -0.00003  -0.00014   2.04654
   D122      -2.29414   0.00000  -0.00008  -0.00003  -0.00011  -2.29425
   D123      -0.14913   0.00000   0.00002  -0.00007  -0.00004  -0.14917
   D124      -0.71751   0.00000  -0.00029   0.00011  -0.00017  -0.71769
   D125      -2.60592   0.00000  -0.00031   0.00012  -0.00019  -2.60611
   D126       1.51036   0.00000  -0.00042   0.00015  -0.00028   1.51009
   D127       2.50115   0.00000   0.00005   0.00001   0.00006   2.50121
   D128       0.61274   0.00000   0.00002   0.00002   0.00004   0.61278
   D129      -1.55416   0.00000  -0.00009   0.00004  -0.00004  -1.55420
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.005231     0.001800     NO 
 RMS     Displacement     0.001083     0.001200     YES
 Predicted change in Energy=-8.076767D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.960387   -3.338104    0.338569
      3          6           0       -2.610049   -2.766042    0.009033
      4          6           0       -2.228643   -1.700945   -0.788597
      5          7           0       -1.411802   -3.241019    0.565251
      6          6           0       -0.367889   -2.485548    0.117912
      7          7           0       -0.831289   -1.529264   -0.714679
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.861026    4.108372    0.445406
     10          6           0       -1.719422    3.255441   -0.032830
     11          6           0       -1.690811    2.005201   -0.626302
     12          7           0       -0.369389    3.603494    0.130329
     13          6           0        0.423518    2.598972   -0.342811
     14          7           0       -0.354293    1.600448   -0.813981
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740558   -0.372186    1.821347
     17          6           0        3.806377   -0.397897    0.640659
     18          6           0        2.443485   -0.173386    0.519820
     19          7           0        4.237849   -0.688068   -0.663962
     20          6           0        3.175540   -0.637897   -1.518295
     21          7           0        2.055385   -0.324075   -0.829597
     22          1           0       -5.466370   -3.337760    1.917425
     23          1           0       -4.559835   -1.816967    1.812952
     24          1           0       -3.813897   -3.255327    2.543376
     25          1           0       -4.671623   -3.008903   -0.426924
     26          1           0       -3.926423   -4.434496    0.279045
     27          1           0       -2.857827   -1.063072   -1.386922
     28          1           0       -1.334821   -4.033156    1.194619
     29          1           0        0.662271   -2.641534    0.392765
     30          1           0       -3.374863    2.916721    2.223162
     31          1           0       -3.978535    4.584136    2.258860
     32          1           0       -2.266059    4.262252    2.568172
     33          1           0       -3.761236    3.828614   -0.112888
     34          1           0       -2.665128    5.163103    0.209522
     35          1           0       -2.525270    1.381423   -0.899501
     36          1           0       -0.035963    4.474517    0.529992
     37          1           0        1.501008    2.616524   -0.336683
     38          1           0        3.610799    1.022239    3.088556
     39          1           0        3.254313   -0.695615    3.407307
     40          1           0        4.775110    0.016010    3.958721
     41          1           0        5.208335   -1.361336    1.932560
     42          1           0        5.558584    0.334241    1.618101
     43          1           0        1.735271    0.080877    1.291058
     44          1           0        5.194241   -0.900073   -0.930032
     45          1           0        3.244769   -0.822271   -2.579240
     46          8           0       -0.967078    0.000393   -3.266564
     47          1           0       -1.347388   -0.768055   -3.736975
     48          1           0       -1.167948    0.837302   -3.731102
     49         25           0        0.208682   -0.112150   -1.597821
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553783   0.000000
     3  C    2.548501   1.503084   0.000000
     4  C    3.591120   2.636234   1.384238   0.000000
     5  N    3.297853   2.560487   1.403843   2.207252   0.000000
     6  C    4.436138   3.698862   2.262258   2.213541   1.364039
     7  N    4.604650   3.764636   2.284156   1.409800   2.214796
     8  C    6.996060   7.518229   7.019522   6.355766   7.529860
     9  C    7.314580   7.527949   6.892821   5.972507   7.491873
    10  C    6.979849   6.973857   6.087136   5.039469   6.531181
    11  C    6.122586   5.884968   4.900348   3.748482   5.387065
    12  N    7.863915   7.818210   6.753240   5.695465   6.937084
    13  C    7.658738   7.411597   6.173305   5.071683   6.188576
    14  N    6.620098   6.222666   4.983174   3.796449   5.143969
    15  C    9.117422   9.122355   7.865392   7.600982   6.858692
    16  C    9.558533   9.311377   7.940179   7.559574   6.903587
    17  C    8.723056   8.310156   6.868594   6.337363   5.942930
    18  C    7.538748   7.145479   5.702716   5.086666   4.927035
    19  N    9.307117   8.674031   7.187809   6.546523   6.320370
    20  C    8.619824   7.852421   6.350966   5.555873   5.671077
    21  N    7.478328   6.829238   5.332239   4.500039   4.740839
    22  H    1.094981   2.181920   3.482441   4.525992   4.275191
    23  H    1.096187   2.201590   2.820732   3.495135   3.673526
    24  H    1.097287   2.211218   2.848077   4.003895   3.111791
    25  H    2.178046   1.095540   2.121115   2.794587   3.415365
    26  H    2.183383   1.098532   2.142308   3.390371   2.798146
    27  H    3.974254   3.060837   2.215895   1.077380   3.262732
    28  H    3.380375   2.847721   2.153462   3.189243   1.014648
    29  H    5.317866   4.675159   3.297094   3.261549   2.165851
    30  H    5.946875   6.558762   6.146633   5.630928   6.672334
    31  H    7.525943   8.151670   7.807662   7.200788   8.407703
    32  H    7.547925   8.099832   7.487619   6.843173   7.812843
    33  H    7.022608   7.183683   6.695490   5.777668   7.480603
    34  H    8.411438   8.600283   7.931871   6.949958   8.504507
    35  H    5.400294   5.085893   4.246656   3.098593   4.975166
    36  H    8.698537   8.744986   7.702143   6.684523   7.837325
    37  H    8.398937   8.108044   6.781763   5.723203   6.603692
    38  H    9.090971   9.159578   7.907811   7.519782   7.054712
    39  H    8.210900   8.273560   7.087007   6.977040   6.027353
    40  H    9.951848  10.033170   8.824989   8.633511   7.771857
    41  H    9.808144   9.513878   8.173144   7.926453   7.016335
    42  H   10.545211  10.282710   8.884110   8.400897   7.904256
    43  H    6.906682   6.710975   5.350733   4.817932   4.633126
    44  H   10.230216   9.558272   8.079024   7.467302   7.166290
    45  H    9.088545   8.170513   6.690014   5.825521   6.117337
    46  O    6.769591   5.753472   4.591520   3.259819   5.038585
    47  H    6.660070   5.481147   4.429316   3.215560   4.962746
    48  H    7.408988   6.464824   5.390024   4.028165   5.928812
    49  Mn   6.394785   5.615828   4.191702   3.019879   4.134570
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349973   0.000000
     8  C    7.247887   6.523522   0.000000
     9  C    7.057108   6.103161   1.553672   0.000000
    10  C    5.899857   4.913969   2.546322   1.503150   0.000000
    11  C    4.740338   3.638548   3.550092   2.634633   1.384242
    12  N    6.089055   5.222316   3.335653   2.561724   1.403692
    13  C    5.166327   4.330722   4.451042   3.699704   2.262573
    14  N    4.190940   3.167409   4.581522   3.762904   2.283150
    15  C    5.906916   6.407510   8.270311   8.468960   7.335729
    16  C    5.784827   6.230227   8.983672   8.930436   7.637342
    17  C    4.696386   4.962345   8.296651   8.049773   6.658448
    18  C    3.662164   3.753203   7.086109   6.817392   5.421446
    19  N    5.005505   5.138709   9.098455   8.638898   7.172076
    20  C    4.318203   4.182704   8.545003   7.926116   6.428479
    21  N    3.382602   3.130267   7.282282   6.741166   5.262788
    22  H    5.473484   5.628731   7.657208   8.024933   7.830288
    23  H    4.570839   4.513728   5.947684   6.313936   6.099522
    24  H    4.283737   4.742380   7.264941   7.715796   7.308471
    25  H    4.369539   4.125567   7.523038   7.395595   6.936339
    26  H    4.060483   4.359784   8.594143   8.610653   8.006450
    27  H    3.238480   2.185430   6.041862   5.486463   4.666807
    28  H    2.118808   3.188799   8.223593   8.317157   7.401229
    29  H    1.077546   2.166632   7.770366   7.614304   6.374002
    30  H    6.531346   5.904867   1.096210   2.201018   2.818637
    31  H    8.221974   7.491378   1.095078   2.182611   3.481503
    32  H    7.425606   6.810090   1.097177   2.209932   2.842128
    33  H    7.171939   6.136253   2.177484   1.095599   2.122249
    34  H    7.986712   7.000349   2.183787   1.098396   2.142958
    35  H    4.543444   3.372807   3.899811   3.059046   2.216405
    36  H    6.980149   6.182809   3.452213   2.849947   2.153358
    37  H    5.452574   4.771796   5.343926   4.675961   3.297228
    38  H    6.079412   6.380196   7.437020   7.641661   6.568219
    39  H    5.210021   5.863265   8.029392   8.321570   7.223810
    40  H    6.889126   7.460580   9.054610   9.348871   8.282835
    41  H    5.970852   6.596448   9.889762   9.861233   8.554017
    42  H    6.732374   7.053012   9.420242   9.301027   8.014260
    43  H    3.519388   3.633560   6.256630   6.169423   4.874981
    44  H    5.877858   6.062118  10.063628   9.584554   8.116157
    45  H    4.805456   4.537694   9.173054   8.410734   6.910508
    46  O    4.241887   2.978323   6.907643   5.851603   4.649558
    47  H    4.332361   3.159125   7.617574   6.600224   5.481570
    48  H    5.147459   3.848738   6.785807   5.568629   4.452946
    49  Mn   2.984827   1.967153   6.356508   5.604524   4.184190
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207529   0.000000
    13  C    2.214344   1.364415   0.000000
    14  N    1.409017   2.214529   1.350571   0.000000
    15  C    7.146313   6.437003   5.651488   6.125834   0.000000
    16  C    7.280485   6.691572   5.669937   6.065785   1.542735
    17  C    6.131814   5.805910   4.625167   4.839477   2.547521
    18  C    4.811678   4.725335   3.536999   3.571145   3.079554
    19  N    6.511845   6.346262   5.045481   5.132990   3.876192
    20  C    5.609188   5.768351   4.408254   4.238628   4.786605
    21  N    4.415976   4.714529   3.382920   3.083924   4.456219
    22  H    7.019446   8.795108   8.662808   7.614448  10.160479
    23  H    5.365652   7.054959   6.998688   6.022133   8.898766
    24  H    6.498269   8.045548   7.781939   6.842460   8.534648
    25  H    5.836628   7.908447   7.577321   6.327343   9.893972
    26  H    6.876577   8.791125   8.293272   7.097560   9.569235
    27  H    3.369684   5.501928   5.026725   3.700038   8.327343
    28  H    6.316980   7.770662   7.031399   6.060809   7.010521
    29  H    5.307319   6.335106   5.297261   4.525931   5.106553
    30  H    3.433124   3.726188   4.594876   4.481144   8.020175
    31  H    4.495413   4.303282   5.485221   5.610692   9.275466
    32  H    3.953461   3.158227   4.298157   4.709459   7.628616
    33  H    2.806259   3.407999   4.367729   4.130801   9.278003
    34  H    3.408847   2.776521   4.052108   4.368069   8.951406
    35  H    1.077060   3.262816   3.238469   2.183672   7.834691
    36  H    3.189523   1.014685   2.119098   3.188709   6.584897
    37  H    3.262714   2.165778   1.077650   2.168494   5.034139
    38  H    6.547783   5.590696   4.941571   5.593396   1.097046
    39  H    6.929550   6.507852   5.738561   6.009428   1.097143
    40  H    8.172359   7.347959   6.641628   7.183308   1.094335
    41  H    8.091944   7.681704   6.614818   6.874481   2.171357
    42  H    7.770661   6.931258   5.945004   6.517701   2.171177
    43  H    4.372337   4.264471   3.275824   3.332651   2.961721
    44  H    7.479092   7.236053   5.945413   6.087061   4.329791
    45  H    6.014026   6.323867   4.966484   4.683904   5.838421
    46  O    3.393233   4.987830   4.151470   2.991796   8.136923
    47  H    4.181528   5.918019   5.098365   3.891007   8.776893
    48  H    3.358148   4.816654   4.137240   3.123142   8.666465
    49  Mn   3.005844   4.138438   2.995226   1.965792   6.100313
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505782   0.000000
    18  C    2.647648   1.386536   0.000000
    19  N    2.555241   1.404422   2.210425   0.000000
    20  C    3.697714   2.261998   2.214856   1.364148   0.000000
    21  N    3.773588   2.287591   1.412180   2.218800   1.351864
    22  H   10.629451   9.811053   8.633213  10.385388   9.683804
    23  H    9.411948   8.566302   7.308901   9.209166   8.504319
    24  H    9.056076   8.357859   7.262780   9.039272   8.497078
    25  H   10.029763   8.934963   7.717593   9.209839   8.269869
    26  H    9.695237   8.730469   7.667513   9.032182   8.251211
    27  H    8.276821   6.997511   5.703606   7.142262   6.049756
    28  H    7.120795   6.320909   5.443232   6.760073   6.263469
    29  H    4.880903   3.870499   3.046411   4.209211   3.739417
    30  H    8.765752   8.066053   6.804653   8.904120   8.339160
    31  H   10.038881   9.383181   8.179280  10.190583   9.628983
    32  H    8.433768   7.893464   6.786047   8.789378   8.385801
    33  H    9.678248   8.700575   7.410458   9.202688   8.369215
    34  H    9.385180   8.543476   7.394074   9.091219   8.411323
    35  H    7.954270   6.754837   5.396335   7.076584   6.079457
    36  H    6.926274   6.206145   5.267900   6.807589   6.375421
    37  H    4.907562   3.918757   3.066832   4.303224   3.845974
    38  H    2.196951   2.836766   3.064400   4.171299   4.916154
    39  H    2.197453   2.836856   3.044297   4.188392   4.926569
    40  H    2.172615   3.481279   4.159133   4.706758   5.743163
    41  H    1.099818   2.136050   3.324372   2.852553   4.069891
    42  H    1.099780   2.135802   3.341818   2.827944   4.057207
    43  H    3.085162   2.222999   1.077509   3.267457   3.237819
    44  H    2.838059   2.155323   3.193244   1.015099   2.118949
    45  H    4.669596   3.295943   3.266080   2.161598   1.079069
    46  O    7.655244   6.181496   5.098906   5.859930   4.541492
    47  H    8.253166   6.772148   5.731025   6.375318   5.039481
    48  H    8.197743   6.736610   5.668710   6.399745   5.092997
    49  Mn   5.682977   4.246864   3.079366   4.175878   3.014130
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.556006   0.000000
    23  H    7.278250   1.773565   0.000000
    24  H    7.376832   1.768976   1.777307   0.000000
    25  H    7.254177   2.497147   2.539734   3.101467   0.000000
    26  H    7.342116   2.501711   3.099280   2.555445   1.756710
    27  H    4.999638   4.785124   3.701942   4.600792   2.828022
    28  H    5.417401   4.251555   3.961634   2.927453   3.848733
    29  H    2.967415   6.353704   5.474233   5.003793   5.408999
    30  H    7.022085   6.602000   4.896961   6.195922   6.619483
    31  H    8.368828   8.067630   6.442892   7.846351   8.083813
    32  H    7.159197   8.271979   6.541305   7.675311   8.223565
    33  H    7.182728   7.641110   6.018239   7.565760   6.905002
    34  H    7.312465   9.112001   7.408258   8.811158   8.438766
    35  H    4.888355   6.233445   4.661175   5.917213   4.909697
    36  H    5.408207   9.614883   7.854564   8.836118   8.854750
    37  H    3.032725   9.438159   7.810927   8.427430   8.351942
    38  H    4.425358  10.137857   8.743427   8.586087   9.859372
    39  H    4.418916   9.233146   8.053589   7.566907   9.103465
    40  H    5.517295  10.968253   9.752196   9.299241  10.845494
    41  H    4.318160  10.856142   9.779522   9.239100  10.290540
    42  H    4.324003  11.624233  10.346403  10.078915  10.955175
    43  H    2.182575   7.996440   6.595646   6.594833   7.317547
    44  H    3.192848  11.300397  10.173822   9.937723  10.101265
    45  H    2.173496  10.120851   9.010694   9.054596   8.490175
    46  O    3.896072   7.632866   6.481680   7.242893   5.553654
    47  H    4.497648   7.452627   6.497824   7.191175   5.198882
    48  H    4.489700   8.234892   7.020440   7.944793   6.163329
    49  Mn   2.011316   7.414023   6.105614   6.573448   5.794787
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909455   0.000000
    28  H    2.777724   4.219632   0.000000
    29  H    4.927855   4.248519   2.562803   0.000000
    30  H    7.623923   5.398036   7.315768   7.109359   0.000000
    31  H    9.233531   6.814592   9.076318   8.788042   1.773688
    32  H    9.144962   6.659732   8.459766   7.808314   1.777338
    33  H    8.274048   5.134969   8.330936   7.854038   2.537314
    34  H    9.680372   6.430477   9.344053   8.486314   3.099146
    35  H    6.097304   2.514703   5.926228   5.292877   3.581895
    36  H    9.724668   6.504027   8.631875   7.151541   4.054850
    37  H    8.919249   5.800161   7.389523   5.374267   5.515164
    38  H    9.720032   8.137662   7.321419   5.420732   7.289543
    39  H    8.679183   7.776754   6.090592   4.426369   7.641802
    40  H   10.443357   9.380941   7.833726   6.057560   8.823171
    41  H    9.778662   8.727593   7.106059   4.967553   9.594660
    42  H   10.700433   9.045364   8.171446   5.859229   9.318893
    43  H    7.312150   5.438451   5.134202   3.061010   5.918132
    44  H    9.855990   8.066667   7.547119   5.032021   9.896469
    45  H    8.523142   6.222643   6.747180   4.337260   8.992366
    46  O    6.402914   2.870356   6.025522   4.798463   6.666295
    47  H    6.018523   2.809130   5.914530   4.960182   7.294618
    48  H    7.175118   3.458655   6.929065   5.697217   6.681895
    49  Mn   6.269322   3.217485   5.055137   3.250532   6.051096
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769706   0.000000
    33  H    2.498643   3.100271   0.000000
    34  H    2.502005   2.556173   1.756777   0.000000
    35  H    4.727007   4.515653   2.852212   3.943424   0.000000
    36  H    4.306377   3.028624   3.835121   2.736670   4.219873
    37  H    6.374459   5.033626   5.404670   4.913257   4.248900
    38  H    8.424577   6.730969   8.513042   8.051265   7.327002
    39  H    9.028222   7.467202   9.059710   8.921334   7.501084
    40  H   10.019162   8.339200  10.197213   9.793172   8.874809
    41  H   10.947771   9.375250  10.562795  10.369599   8.680549
    42  H   10.460823   8.806642  10.102772   9.640096   8.531330
    43  H    7.339179   5.926681   6.799131   6.808983   4.964088
    44  H   11.152821   9.723328  10.160157   9.991515   8.049659
    45  H   10.237800   9.094913   8.763431   8.861646   6.400870
    46  O    7.785235   7.341317   5.692826   6.451366   3.152490
    47  H    8.456885   8.118055   6.331669   7.244992   3.749522
    48  H    7.603802   7.253756   5.363260   6.040084   3.186903
    49  Mn   7.379828   6.528034   5.787477   6.273242   3.192632
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562331   0.000000
    38  H    5.635898   4.327265   0.000000
    39  H    6.770164   5.297339   1.783173   0.000000
    40  H    7.401411   5.994407   1.767853   1.767284   0.000000
    41  H    7.970384   5.892122   3.093521   2.536979   2.487990
    42  H    7.044488   5.049150   2.535635   3.093788   2.488695
    43  H    4.797974   3.022237   2.763108   2.718260   4.044905
    44  H    7.640217   5.134052   4.727750   4.755800   4.991472
    45  H    6.963223   4.460389   5.971608   5.987893   6.766801
    46  O    5.941262   4.638943   7.898651   7.927491   9.229178
    47  H    6.885593   5.579491   8.624189   8.498333   9.865266
    48  H    5.715561   4.670228   8.329367   8.535988   9.753350
    49  Mn   5.062109   3.272038   5.901133   5.887920   7.193320
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759698   0.000000
    43  H    3.814928   3.845630   0.000000
    44  H    2.899551   2.854691   4.226107   0.000000
    45  H    4.950002   4.930408   4.251290   2.554678   0.000000
    46  O    8.186631   8.158166   5.299159   6.650720   4.346130
    47  H    8.687526   8.808197   5.958572   7.119640   4.736158
    48  H    8.807273   8.608906   5.850038   7.165327   4.853147
    49  Mn   6.246646   6.258024   3.273126   5.091421   3.268834
                   46         47         48         49
    46  O    0.000000
    47  H    0.977974   0.000000
    48  H    0.978039   1.615365   0.000000
    49  Mn   2.044452   2.725353   2.710619   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351240   -2.778131   -2.117847
      2          6           0        3.896529   -3.269331   -0.715634
      3          6           0        2.550515   -2.733608   -0.314997
      4          6           0        2.182304   -1.705617    0.535749
      5          7           0        1.339980   -3.208588   -0.843934
      6          6           0        0.301614   -2.488602   -0.330104
      7          7           0        0.780571   -1.555826    0.520163
      8          6           0        2.889077    4.062954   -2.037153
      9          6           0        2.673995    4.155590   -0.501232
     10          6           0        1.565120    3.265668   -0.013487
     11          6           0        1.579050    1.994004    0.533144
     12          7           0        0.204462    3.595816   -0.113302
     13          6           0       -0.553758    2.560728    0.350729
     14          7           0        0.257252    1.559226    0.754833
     15          6           0       -4.262706    0.046101   -3.093059
     16          6           0       -4.900792   -0.403453   -1.762353
     17          6           0       -3.922501   -0.456486   -0.618887
     18          6           0       -2.559822   -0.212759   -0.540251
     19          7           0       -4.299783   -0.802273    0.688971
     20          6           0       -3.206990   -0.765160    1.504648
     21          7           0       -2.118782   -0.406479    0.787231
     22          1           0        5.341762   -3.184150   -2.348062
     23          1           0        4.415401   -1.684384   -2.152893
     24          1           0        3.665766   -3.107564   -2.908821
     25          1           0        4.630698   -2.956285    0.034837
     26          1           0        3.882515   -4.367602   -0.696215
     27          1           0        2.823216   -1.079407    1.133948
     28          1           0        1.252126   -3.978109   -1.499397
     29          1           0       -0.735519   -2.652331   -0.572285
     30          1           0        3.139641    3.039757   -2.340408
     31          1           0        3.714576    4.717671   -2.335638
     32          1           0        1.997076    4.377505   -2.593200
     33          1           0        3.598993    3.871169    0.012402
     34          1           0        2.470141    5.197271   -0.218708
     35          1           0        2.433158    1.375256    0.751564
     36          1           0       -0.157786    4.475062   -0.467261
     37          1           0       -1.630856    2.559614    0.385185
     38          1           0       -3.842206    1.056510   -3.017143
     39          1           0       -3.470328   -0.641856   -3.413333
     40          1           0       -5.022096    0.062942   -3.880847
     41          1           0       -5.356416   -1.395851   -1.893324
     42          1           0       -5.721865    0.280525   -1.502489
     43          1           0       -1.885357    0.082253   -1.327074
     44          1           0       -5.241930   -1.040706    0.982117
     45          1           0       -3.233219   -0.989871    2.559734
     46          8           0        0.987718   -0.119549    3.121048
     47          1           0        1.397822   -0.898104    3.547782
     48          1           0        1.192425    0.702980    3.609007
     49         25           0       -0.248106   -0.190817    1.493952
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066252      0.1614108      0.1235725
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1406184899 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000064   -0.000008    0.000100 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1094.35850539     A.U. after   13 cycles
            NFock= 13  Conv=0.30D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000720   -0.000001103    0.000001814
      3        6          -0.000001724    0.000001229   -0.000007091
      4        6          -0.000004009    0.000002374    0.000006474
      5        7           0.000003117    0.000002219   -0.000000306
      6        6          -0.000002038   -0.000000221    0.000000603
      7        7           0.000004496    0.000000491   -0.000005336
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001556    0.000002572   -0.000000124
     10        6          -0.000006067   -0.000005452   -0.000003266
     11        6          -0.000004010    0.000003387   -0.000001564
     12        7           0.000002536   -0.000001358    0.000000214
     13        6          -0.000003468    0.000001127   -0.000000326
     14        7           0.000015472   -0.000004574    0.000003805
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003749    0.000001138    0.000000854
     17        6           0.000010219   -0.000002992   -0.000009012
     18        6          -0.000003616    0.000004079   -0.000000102
     19        7          -0.000005394   -0.000000538    0.000008644
     20        6           0.000000273   -0.000004457   -0.000003751
     21        7           0.000002180    0.000012878    0.000000313
     22        1          -0.000000190   -0.000000124   -0.000000260
     23        1           0.000000047    0.000000044    0.000000145
     24        1          -0.000000108    0.000000229   -0.000000021
     25        1          -0.000000499   -0.000001087   -0.000000166
     26        1           0.000000320    0.000000106    0.000000478
     27        1           0.000000447   -0.000001195    0.000000016
     28        1          -0.000000343   -0.000000100    0.000000023
     29        1           0.000000445    0.000000057    0.000000157
     30        1           0.000000078    0.000000444   -0.000000473
     31        1           0.000000089    0.000000270    0.000000094
     32        1          -0.000000158    0.000000123    0.000000577
     33        1          -0.000000709   -0.000000092    0.000001092
     34        1          -0.000000194   -0.000000533   -0.000000758
     35        1          -0.000000874    0.000001551   -0.000000929
     36        1          -0.000000267    0.000000162   -0.000000284
     37        1           0.000000077   -0.000000029    0.000000608
     38        1           0.000000290    0.000000185    0.000000197
     39        1           0.000000381    0.000000058   -0.000000207
     40        1           0.000000240    0.000000220   -0.000000028
     41        1           0.000001121    0.000000761   -0.000000187
     42        1           0.000000021    0.000000638    0.000000918
     43        1           0.000000598   -0.000001984    0.000000711
     44        1          -0.000000069   -0.000000434   -0.000001154
     45        1           0.000000233    0.000000457   -0.000000040
     46        8           0.000006398    0.000016014   -0.000007195
     47        1          -0.000003027    0.000000127    0.000002262
     48        1           0.000001319   -0.000011579    0.000006003
     49       25          -0.000011282   -0.000013602    0.000005384
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016014 RMS     0.000003737

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000013030 RMS     0.000001685
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27
 DE=  4.22D-09 DEPred=-8.08D-09 R=-5.23D-01
 Trust test=-5.23D-01 RLast= 3.83D-03 DXMaxT set to 1.78D-01
 ITU= -1 -1 -1  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00042   0.00090   0.00227   0.00230   0.00232
     Eigenvalues ---    0.00239   0.00421   0.00835   0.01017   0.01171
     Eigenvalues ---    0.01283   0.01446   0.01563   0.01670   0.01824
     Eigenvalues ---    0.01879   0.01902   0.01914   0.01951   0.01967
     Eigenvalues ---    0.02088   0.02169   0.02262   0.02268   0.02485
     Eigenvalues ---    0.02830   0.03132   0.03427   0.03995   0.04025
     Eigenvalues ---    0.04112   0.04408   0.04530   0.04715   0.04806
     Eigenvalues ---    0.05026   0.05300   0.05325   0.05338   0.05350
     Eigenvalues ---    0.05356   0.05389   0.05558   0.05562   0.05569
     Eigenvalues ---    0.07911   0.09421   0.09465   0.09479   0.10134
     Eigenvalues ---    0.10362   0.12863   0.12878   0.12978   0.13032
     Eigenvalues ---    0.14811   0.15565   0.15662   0.15972   0.15980
     Eigenvalues ---    0.15994   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16010   0.16011   0.16015   0.16040   0.16052
     Eigenvalues ---    0.16142   0.16231   0.17496   0.20721   0.21940
     Eigenvalues ---    0.22576   0.22708   0.22838   0.23004   0.23485
     Eigenvalues ---    0.23573   0.23846   0.24248   0.24841   0.24958
     Eigenvalues ---    0.27239   0.27346   0.27493   0.28189   0.31762
     Eigenvalues ---    0.31918   0.32017   0.33739   0.33749   0.33872
     Eigenvalues ---    0.33882   0.33966   0.33972   0.33979   0.33992
     Eigenvalues ---    0.34072   0.34133   0.34193   0.34200   0.34252
     Eigenvalues ---    0.34273   0.34333   0.36163   0.36227   0.36339
     Eigenvalues ---    0.36347   0.36386   0.36468   0.38882   0.39525
     Eigenvalues ---    0.40020   0.42751   0.42916   0.43155   0.45093
     Eigenvalues ---    0.45127   0.45149   0.45160   0.45438   0.46770
     Eigenvalues ---    0.50338   0.50607   0.51567   0.51808   0.53324
     Eigenvalues ---    0.53525   0.53641   0.594081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.65084617D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    2.30419   -1.86646    0.15213    0.64833   -0.23819
 Iteration  1 RMS(Cart)=  0.00091815 RMS(Int)=  0.00000030
 Iteration  2 RMS(Cart)=  0.00000049 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93622   0.00000   0.00000   0.00000   0.00001   2.93623
    R2        2.06921   0.00000   0.00000   0.00000   0.00000   2.06922
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07357   0.00000   0.00000   0.00000   0.00000   2.07357
    R5        2.84042   0.00000   0.00000   0.00001   0.00001   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
    R8        2.61583   0.00000   0.00000   0.00000   0.00000   2.61583
    R9        2.65288   0.00000   0.00001   0.00000   0.00000   2.65288
   R10        2.66414   0.00000   0.00001   0.00000   0.00001   2.66415
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57766   0.00000  -0.00001   0.00000  -0.00001   2.57766
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55108   0.00000   0.00000  -0.00001   0.00000   2.55108
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71738   0.00000  -0.00002   0.00000  -0.00002   3.71736
   R17        2.93602   0.00000   0.00000   0.00000   0.00000   2.93601
   R18        2.07154   0.00000   0.00000   0.00000   0.00000   2.07154
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07336   0.00000   0.00000   0.00000   0.00000   2.07337
   R21        2.84054   0.00000   0.00000   0.00000   0.00000   2.84054
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07567   0.00000   0.00000   0.00000   0.00000   2.07567
   R24        2.61584   0.00000   0.00000  -0.00001  -0.00001   2.61583
   R25        2.65259   0.00000   0.00000   0.00001   0.00001   2.65260
   R26        2.66266   0.00001   0.00001   0.00001   0.00002   2.66268
   R27        2.03535   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57837   0.00000   0.00000   0.00000   0.00000   2.57837
   R29        1.91748   0.00000   0.00000   0.00000   0.00000   1.91747
   R30        2.55221   0.00000  -0.00001   0.00000  -0.00001   2.55220
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.71481   0.00000  -0.00001  -0.00001  -0.00002   3.71479
   R33        2.91535   0.00000   0.00000   0.00000   0.00000   2.91535
   R34        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84552   0.00000  -0.00001   0.00000   0.00000   2.84552
   R38        2.07836   0.00000   0.00000   0.00000   0.00000   2.07835
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07828
   R40        2.62017   0.00000   0.00001   0.00000   0.00001   2.62018
   R41        2.65397  -0.00001  -0.00002   0.00000  -0.00002   2.65396
   R42        2.66863   0.00000  -0.00001   0.00000  -0.00001   2.66863
   R43        2.03620   0.00000   0.00000   0.00000   0.00000   2.03620
   R44        2.57787   0.00000   0.00000   0.00000   0.00000   2.57787
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55465   0.00000   0.00001   0.00000   0.00001   2.55466
   R47        2.03915   0.00000   0.00000   0.00000   0.00000   2.03915
   R48        3.80084   0.00000  -0.00003   0.00001  -0.00003   3.80081
   R49        1.84810   0.00000   0.00000   0.00000   0.00000   1.84810
   R50        1.84823  -0.00001  -0.00001   0.00000  -0.00002   1.84821
   R51        3.86345   0.00000   0.00009  -0.00003   0.00006   3.86351
    A1        1.91478   0.00000   0.00000   0.00000   0.00000   1.91478
    A2        1.94057   0.00000   0.00000   0.00000  -0.00001   1.94057
    A3        1.95282   0.00000  -0.00001   0.00000  -0.00001   1.95281
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87782   0.00000   0.00001   0.00000   0.00002   1.87784
    A6        1.88923   0.00000   0.00000   0.00000   0.00000   1.88923
    A7        1.97136   0.00000  -0.00002  -0.00001  -0.00003   1.97133
    A8        1.90896   0.00000   0.00000   0.00000   0.00000   1.90895
    A9        1.91319   0.00000   0.00000   0.00000   0.00000   1.91319
   A10        1.89197   0.00000   0.00002   0.00001   0.00003   1.89200
   A11        1.91792   0.00000  -0.00001   0.00001   0.00000   1.91792
   A12        1.85680   0.00000   0.00000   0.00000   0.00000   1.85680
   A13        2.30058   0.00000   0.00001   0.00001   0.00002   2.30061
   A14        2.15457   0.00000  -0.00003   0.00001  -0.00002   2.15455
   A15        1.82705   0.00000   0.00001  -0.00002  -0.00001   1.82704
   A16        1.91409   0.00000  -0.00001   0.00002   0.00001   1.91410
   A17        2.23274   0.00000   0.00002  -0.00001   0.00001   2.23275
   A18        2.13632   0.00000  -0.00001   0.00000  -0.00001   2.13631
   A19        1.91336   0.00000  -0.00001   0.00001   0.00001   1.91337
   A20        2.18299   0.00000   0.00000  -0.00001  -0.00001   2.18298
   A21        2.18676   0.00000   0.00001   0.00000   0.00001   2.18677
   A22        1.90910   0.00000   0.00000   0.00000   0.00000   1.90910
   A23        2.17466   0.00000   0.00000   0.00001   0.00000   2.17466
   A24        2.19942   0.00000   0.00000   0.00000   0.00000   2.19942
   A25        1.86117   0.00000   0.00000  -0.00001  -0.00001   1.86116
   A26        2.19961   0.00000  -0.00003   0.00001  -0.00002   2.19960
   A27        2.22146   0.00000   0.00002   0.00000   0.00002   2.22148
   A28        1.93989   0.00000   0.00000   0.00000   0.00001   1.93990
   A29        1.91576   0.00000   0.00000   0.00000   0.00000   1.91576
   A30        1.95128   0.00000   0.00001   0.00001   0.00001   1.95129
   A31        1.88635   0.00000   0.00000   0.00000   0.00000   1.88635
   A32        1.88938   0.00000   0.00000   0.00000   0.00000   1.88938
   A33        1.87897   0.00000  -0.00001  -0.00001  -0.00002   1.87895
   A34        1.96882   0.00000   0.00001   0.00001   0.00001   1.96883
   A35        1.90827   0.00000   0.00000   0.00000   0.00000   1.90827
   A36        1.91401   0.00000   0.00000   0.00000   0.00000   1.91401
   A37        1.89337   0.00000  -0.00002  -0.00001  -0.00002   1.89335
   A38        1.91888   0.00000   0.00000   0.00000   0.00000   1.91888
   A39        1.85699   0.00000   0.00000   0.00000   0.00000   1.85699
   A40        2.29776   0.00001   0.00002   0.00000   0.00002   2.29778
   A41        2.15647   0.00000  -0.00002   0.00000  -0.00002   2.15645
   A42        1.82751   0.00000   0.00000   0.00000   0.00000   1.82751
   A43        1.91364   0.00000   0.00000   0.00000   0.00000   1.91363
   A44        2.23422   0.00000   0.00001  -0.00001   0.00000   2.23422
   A45        2.13500   0.00000  -0.00001   0.00001   0.00000   2.13500
   A46        1.91353   0.00000  -0.00001   0.00001   0.00000   1.91353
   A47        2.18300   0.00000   0.00000   0.00000   0.00000   2.18300
   A48        2.18660   0.00000   0.00000  -0.00001   0.00000   2.18660
   A49        1.90775   0.00000   0.00001  -0.00001   0.00000   1.90775
   A50        2.17376   0.00000  -0.00001   0.00001   0.00000   2.17375
   A51        2.20167   0.00000   0.00000   0.00000   0.00000   2.20168
   A52        1.86234   0.00000  -0.00001   0.00001   0.00000   1.86234
   A53        2.18343   0.00000  -0.00005  -0.00001  -0.00005   2.18337
   A54        2.23735   0.00001   0.00006   0.00000   0.00006   2.23741
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94683
   A56        1.94743   0.00000   0.00000   0.00000   0.00000   1.94742
   A57        1.91602   0.00000  -0.00001   0.00000   0.00000   1.91602
   A58        1.89747   0.00000   0.00000   0.00000   0.00000   1.89748
   A59        1.87719   0.00000  -0.00001   0.00000  -0.00001   1.87719
   A60        1.87620   0.00000   0.00000   0.00000   0.00001   1.87620
   A61        1.97857   0.00000  -0.00001   0.00001  -0.00001   1.97856
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90856   0.00000   0.00000   0.00000  -0.00001   1.90855
   A64        1.90477   0.00000   0.00001   0.00000   0.00001   1.90478
   A65        1.90447   0.00000   0.00001   0.00000   0.00001   1.90448
   A66        1.85462   0.00000   0.00000   0.00000   0.00000   1.85462
   A67        2.31229  -0.00001  -0.00004   0.00000  -0.00004   2.31225
   A68        2.14279   0.00001   0.00003   0.00001   0.00004   2.14283
   A69        1.82811   0.00000   0.00001  -0.00001   0.00000   1.82811
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24195   0.00000   0.00000  -0.00001  -0.00001   2.24195
   A72        2.12762   0.00000   0.00000   0.00000   0.00001   2.12763
   A73        1.91232   0.00000  -0.00001   0.00002   0.00001   1.91233
   A74        2.18474   0.00000   0.00001  -0.00001   0.00000   2.18474
   A75        2.18612   0.00000   0.00000  -0.00001  -0.00001   2.18611
   A76        1.91213   0.00000   0.00000  -0.00001  -0.00001   1.91212
   A77        2.16459   0.00000  -0.00001   0.00001   0.00000   2.16460
   A78        2.20646   0.00000   0.00000   0.00001   0.00001   2.20646
   A79        1.85861   0.00000   0.00000   0.00001   0.00000   1.85861
   A80        2.22190   0.00000   0.00002   0.00001   0.00003   2.22193
   A81        2.20268   0.00000  -0.00002  -0.00002  -0.00003   2.20264
   A82        1.94340   0.00000   0.00003  -0.00001   0.00002   1.94342
   A83        2.18096   0.00000  -0.00006   0.00003  -0.00003   2.18093
   A84        2.15664   0.00000   0.00003  -0.00002   0.00001   2.15665
   A85        1.87254   0.00000   0.00003  -0.00002   0.00002   1.87256
   A86        1.81112   0.00000   0.00000   0.00003   0.00003   1.81115
   A87        1.67304   0.00000  -0.00001   0.00003   0.00002   1.67306
   A88        1.77465   0.00000   0.00000   0.00000   0.00000   1.77465
   A89        1.68384   0.00000  -0.00002  -0.00001  -0.00003   1.68382
   A90        2.57847   0.00000   0.00000  -0.00003  -0.00003   2.57844
    D1        3.12429   0.00000   0.00002   0.00000   0.00002   3.12431
    D2        1.01562   0.00000   0.00000   0.00000   0.00000   1.01561
    D3       -1.01393   0.00000   0.00000   0.00000   0.00000  -1.01393
    D4        1.03869   0.00000   0.00002   0.00000   0.00002   1.03871
    D5       -1.06998   0.00000   0.00001  -0.00001   0.00000  -1.06998
    D6       -3.09953   0.00000   0.00000   0.00000   0.00001  -3.09953
    D7       -1.07613   0.00000   0.00003   0.00001   0.00003  -1.07610
    D8        3.09838   0.00000   0.00001   0.00000   0.00001   3.09839
    D9        1.06883   0.00000   0.00001   0.00001   0.00001   1.06885
   D10       -1.77287   0.00000   0.00065   0.00023   0.00088  -1.77199
   D11        1.31334   0.00000   0.00057   0.00019   0.00076   1.31411
   D12        0.34544   0.00000   0.00065   0.00023   0.00088   0.34632
   D13       -2.85153   0.00000   0.00058   0.00019   0.00076  -2.85077
   D14        2.36799   0.00000   0.00066   0.00024   0.00090   2.36889
   D15       -0.82899   0.00000   0.00059   0.00019   0.00078  -0.82821
   D16        3.08990   0.00000  -0.00005  -0.00004  -0.00009   3.08981
   D17       -0.04317   0.00000  -0.00009  -0.00004  -0.00013  -0.04330
   D18       -0.00393   0.00000   0.00002  -0.00001   0.00001  -0.00392
   D19       -3.13700   0.00000  -0.00002  -0.00001  -0.00003  -3.13703
   D20       -3.09586   0.00000   0.00005   0.00004   0.00009  -3.09577
   D21        0.05825   0.00000   0.00007   0.00004   0.00011   0.05836
   D22        0.00307   0.00000  -0.00001   0.00001   0.00000   0.00307
   D23       -3.12600   0.00000   0.00001   0.00001   0.00002  -3.12599
   D24        0.00341   0.00000  -0.00002   0.00000  -0.00002   0.00340
   D25       -3.09418   0.00000   0.00014   0.00003   0.00017  -3.09400
   D26        3.13704   0.00000   0.00002   0.00000   0.00002   3.13706
   D27        0.03945   0.00000   0.00017   0.00004   0.00021   0.03966
   D28       -0.00105   0.00000   0.00000   0.00000  -0.00001  -0.00106
   D29       -3.13966   0.00000   0.00001   0.00000   0.00001  -3.13965
   D30        3.12799   0.00000  -0.00002  -0.00001  -0.00003   3.12796
   D31       -0.01062   0.00000  -0.00001   0.00000  -0.00001  -0.01063
   D32       -0.00141   0.00000   0.00001   0.00000   0.00001  -0.00140
   D33        3.09545   0.00000  -0.00015  -0.00003  -0.00018   3.09528
   D34        3.13715   0.00000   0.00000  -0.00001   0.00000   3.13715
   D35       -0.04917   0.00000  -0.00016  -0.00004  -0.00019  -0.04937
   D36        1.12685   0.00000   0.00003  -0.00002   0.00001   1.12686
   D37        2.99665   0.00000   0.00005  -0.00002   0.00003   2.99668
   D38       -0.59522   0.00000   0.00005  -0.00002   0.00003  -0.59519
   D39       -1.96175   0.00000   0.00022   0.00002   0.00024  -1.96151
   D40       -0.09194   0.00000   0.00023   0.00002   0.00025  -0.09169
   D41        2.59937   0.00000   0.00023   0.00002   0.00026   2.59962
   D42       -1.04157   0.00000   0.00006   0.00003   0.00009  -1.04148
   D43        1.06673   0.00000   0.00004   0.00003   0.00007   1.06680
   D44        3.09659   0.00000   0.00005   0.00003   0.00007   3.09666
   D45       -3.12742   0.00000   0.00005   0.00003   0.00008  -3.12734
   D46       -1.01912   0.00000   0.00004   0.00003   0.00006  -1.01906
   D47        1.01073   0.00000   0.00004   0.00003   0.00007   1.01080
   D48        1.07190   0.00000   0.00006   0.00004   0.00010   1.07200
   D49       -3.10298   0.00000   0.00005   0.00003   0.00008  -3.10290
   D50       -1.07313   0.00000   0.00005   0.00003   0.00008  -1.07305
   D51        1.68226   0.00000   0.00069   0.00038   0.00107   1.68333
   D52       -1.39238   0.00000   0.00069   0.00036   0.00105  -1.39133
   D53       -0.43451   0.00000   0.00069   0.00038   0.00107  -0.43344
   D54        2.77403   0.00000   0.00069   0.00036   0.00106   2.77508
   D55       -2.45861   0.00000   0.00070   0.00039   0.00108  -2.45753
   D56        0.74993   0.00000   0.00070   0.00037   0.00107   0.75100
   D57       -3.07952   0.00000   0.00000  -0.00001  -0.00001  -3.07954
   D58        0.03466   0.00000   0.00003  -0.00002   0.00001   0.03467
   D59        0.00440   0.00000   0.00000   0.00000   0.00000   0.00440
   D60        3.11858   0.00000   0.00003  -0.00001   0.00003   3.11861
   D61        3.08647   0.00000   0.00000   0.00001   0.00002   3.08649
   D62       -0.06614   0.00000   0.00003   0.00001   0.00004  -0.06610
   D63       -0.00342   0.00000   0.00000   0.00000   0.00000  -0.00341
   D64        3.12716   0.00000   0.00003   0.00000   0.00003   3.12719
   D65       -0.00384   0.00000   0.00000   0.00000   0.00000  -0.00384
   D66        3.12623   0.00000   0.00007   0.00000   0.00007   3.12630
   D67       -3.11988   0.00000  -0.00003   0.00001  -0.00003  -3.11990
   D68        0.01019   0.00000   0.00004   0.00001   0.00004   0.01024
   D69        0.00114   0.00000   0.00000   0.00000   0.00000   0.00114
   D70        3.13994   0.00000   0.00001   0.00001   0.00002   3.13996
   D71       -3.12941   0.00000  -0.00003   0.00000  -0.00003  -3.12944
   D72        0.00940   0.00000  -0.00001   0.00000  -0.00001   0.00939
   D73        0.00161   0.00000   0.00000   0.00000   0.00000   0.00162
   D74       -3.12799   0.00000  -0.00007   0.00000  -0.00007  -3.12805
   D75       -3.13714   0.00000  -0.00001   0.00000  -0.00002  -3.13715
   D76        0.01645   0.00000  -0.00008  -0.00001  -0.00009   0.01636
   D77       -0.83343   0.00000  -0.00002   0.00004   0.00002  -0.83341
   D78       -2.72879   0.00000  -0.00003   0.00001  -0.00002  -2.72881
   D79        0.88077   0.00000  -0.00003   0.00006   0.00003   0.88081
   D80        2.29412   0.00000   0.00006   0.00004   0.00010   2.29423
   D81        0.39876   0.00000   0.00005   0.00002   0.00006   0.39883
   D82       -2.27486   0.00000   0.00005   0.00006   0.00012  -2.27474
   D83       -1.06357   0.00000  -0.00001   0.00000  -0.00001  -1.06358
   D84        3.08986   0.00000  -0.00001  -0.00001  -0.00002   3.08984
   D85        1.06566   0.00000  -0.00001   0.00000  -0.00001   1.06565
   D86        1.06249   0.00000   0.00000  -0.00001  -0.00001   1.06248
   D87       -1.06727   0.00000   0.00000  -0.00001  -0.00001  -1.06728
   D88       -3.09147   0.00000   0.00000   0.00000   0.00000  -3.09148
   D89        3.14062   0.00000   0.00000   0.00000   0.00000   3.14062
   D90        1.01086   0.00000   0.00000  -0.00001  -0.00001   1.01085
   D91       -1.01334   0.00000   0.00000   0.00000   0.00000  -1.01334
   D92       -0.03300   0.00000   0.00033   0.00012   0.00045  -0.03256
   D93        3.10810   0.00000   0.00031   0.00012   0.00044   3.10854
   D94        2.09898   0.00000   0.00033   0.00012   0.00045   2.09943
   D95       -1.04310   0.00000   0.00031   0.00012   0.00044  -1.04266
   D96       -2.16450   0.00000   0.00034   0.00012   0.00045  -2.16405
   D97        0.97660   0.00000   0.00032   0.00012   0.00044   0.97704
   D98        3.14123   0.00000  -0.00002   0.00000  -0.00002   3.14121
   D99        0.00133   0.00000  -0.00004  -0.00001  -0.00005   0.00128
   D100       0.00005   0.00000  -0.00001   0.00000  -0.00001   0.00004
   D101      -3.13984   0.00000  -0.00003  -0.00002  -0.00004  -3.13988
   D102       3.14135   0.00000   0.00002  -0.00001   0.00001   3.14136
   D103      -0.00290   0.00000   0.00001   0.00000   0.00001  -0.00289
   D104      -0.00061   0.00000   0.00000   0.00000   0.00000  -0.00061
   D105       3.13833   0.00000   0.00000   0.00000   0.00000   3.13833
   D106       0.00051   0.00000   0.00001   0.00000   0.00001   0.00053
   D107      -3.13772   0.00000  -0.00003  -0.00003  -0.00006  -3.13778
   D108       3.14054   0.00000   0.00003   0.00002   0.00004   3.14058
   D109       0.00230   0.00000  -0.00001  -0.00001  -0.00003   0.00228
   D110       0.00096   0.00000   0.00000   0.00000   0.00001   0.00097
   D111       3.14018   0.00000  -0.00001   0.00000  -0.00001   3.14018
   D112      -3.13797   0.00000   0.00001   0.00000   0.00001  -3.13796
   D113       0.00125   0.00000  -0.00001   0.00000  -0.00001   0.00125
   D114      -0.00090   0.00000  -0.00001   0.00000  -0.00001  -0.00091
   D115       3.13739   0.00000   0.00003   0.00003   0.00006   3.13744
   D116      -3.14005   0.00000   0.00001   0.00000   0.00000  -3.14004
   D117      -0.00176   0.00000   0.00005   0.00003   0.00007  -0.00169
   D118      -1.09905   0.00000  -0.00012   0.00002  -0.00010  -1.09915
   D119       0.84336   0.00000  -0.00008   0.00000  -0.00008   0.84328
   D120       2.98843   0.00000  -0.00011  -0.00006  -0.00018   2.98826
   D121       2.04654   0.00000  -0.00017  -0.00002  -0.00019   2.04635
   D122      -2.29425   0.00000  -0.00013  -0.00003  -0.00016  -2.29441
   D123      -0.14917   0.00000  -0.00016  -0.00010  -0.00026  -0.14943
   D124      -0.71769   0.00000   0.00007   0.00000   0.00007  -0.71762
   D125      -2.60611   0.00000   0.00004   0.00002   0.00005  -2.60606
   D126       1.51009   0.00000   0.00006   0.00008   0.00014   1.51023
   D127       2.50121   0.00000   0.00011  -0.00008   0.00003   2.50124
   D128       0.61278   0.00000   0.00008  -0.00007   0.00001   0.61280
   D129      -1.55420   0.00000   0.00010   0.00000   0.00010  -1.55410
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004465     0.001800     NO 
 RMS     Displacement     0.000918     0.001200     YES
 Predicted change in Energy=-4.481508D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.959862   -3.339346    0.339141
      3          6           0       -2.609620   -2.767150    0.009434
      4          6           0       -2.228373   -1.702166   -0.788420
      5          7           0       -1.411306   -3.241762    0.565820
      6          6           0       -0.367515   -2.486199    0.118361
      7          7           0       -0.831049   -1.530203   -0.714483
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.862031    4.107074    0.445099
     10          6           0       -1.720235    3.254343   -0.033031
     11          6           0       -1.691309    2.004036   -0.626333
     12          7           0       -0.370284    3.602767    0.130066
     13          6           0        0.422877    2.598388   -0.342950
     14          7           0       -0.354678    1.599601   -0.813973
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740698   -0.371732    1.821286
     17          6           0        3.806483   -0.397780    0.640633
     18          6           0        2.443553   -0.173455    0.519845
     19          7           0        4.237899   -0.688115   -0.663960
     20          6           0        3.175534   -0.638217   -1.518240
     21          7           0        2.055387   -0.324405   -0.829520
     22          1           0       -5.466269   -3.337924    1.917599
     23          1           0       -4.560235   -1.816922    1.811813
     24          1           0       -3.813978   -3.254273    2.543895
     25          1           0       -4.671011   -3.011170   -0.426873
     26          1           0       -3.925502   -4.435784    0.280737
     27          1           0       -2.857636   -1.064563   -1.386948
     28          1           0       -1.334213   -4.033749    1.195365
     29          1           0        0.662661   -2.641930    0.393297
     30          1           0       -3.374028    2.916811    2.224320
     31          1           0       -3.978771    4.583866    2.258752
     32          1           0       -2.265915    4.263409    2.567373
     33          1           0       -3.762411    3.826251   -0.112386
     34          1           0       -2.666892    5.161693    0.208084
     35          1           0       -2.525610    1.380015   -0.899457
     36          1           0       -0.037075    4.473919    0.529626
     37          1           0        1.500363    2.616218   -0.336821
     38          1           0        3.610325    1.022040    3.088670
     39          1           0        3.254660   -0.696016    3.407261
     40          1           0        4.775140    0.016281    3.958695
     41          1           0        5.208957   -1.360664    1.932395
     42          1           0        5.558380    0.335106    1.618083
     43          1           0        1.735356    0.080817    1.291096
     44          1           0        5.194299   -0.900048   -0.930061
     45          1           0        3.244722   -0.822753   -2.579160
     46          8           0       -0.967166   -0.000663   -3.266471
     47          1           0       -1.347362   -0.769213   -3.736805
     48          1           0       -1.168179    0.836177   -3.731053
     49         25           0        0.208628   -0.112930   -1.597696
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553786   0.000000
     3  C    2.548481   1.503087   0.000000
     4  C    3.590754   2.636249   1.384237   0.000000
     5  N    3.298186   2.560477   1.403844   2.207243   0.000000
     6  C    4.436258   3.698860   2.262263   2.213539   1.364037
     7  N    4.604454   3.764650   2.284164   1.409806   2.214793
     8  C    6.996060   7.519253   7.020503   6.356814   7.530578
     9  C    7.313167   7.527658   6.892638   5.972467   7.491633
    10  C    6.978610   6.973606   6.086968   5.039424   6.530960
    11  C    6.121436   5.884743   4.900174   3.748418   5.386838
    12  N    7.862899   7.818038   6.753148   5.695474   6.936944
    13  C    7.657947   7.411501   6.173266   5.071719   6.188494
    14  N    6.619278   6.222558   4.983099   3.796452   5.143840
    15  C    9.117422   9.122176   7.865261   7.600944   6.858437
    16  C    9.558789   9.311458   7.940277   7.559668   6.903653
    17  C    8.723193   8.310224   6.868675   6.337437   5.942992
    18  C    7.538781   7.145575   5.702835   5.086787   4.927125
    19  N    9.307153   8.674015   7.187792   6.546485   6.320364
    20  C    8.619714   7.852379   6.350918   5.555793   5.671055
    21  N    7.478189   6.829265   5.332273   4.500057   4.740877
    22  H    1.094982   2.181924   3.482430   4.525728   4.275426
    23  H    1.096188   2.201587   2.820709   3.494562   3.674019
    24  H    1.097285   2.211213   2.848027   4.003437   3.112197
    25  H    2.178047   1.095540   2.121142   2.794761   3.415301
    26  H    2.183385   1.098530   2.142310   3.390577   2.797881
    27  H    3.973660   3.060869   2.215896   1.077379   3.262725
    28  H    3.381017   2.847692   2.153455   3.189233   1.014649
    29  H    5.318089   4.675152   3.297098   3.261547   2.165850
    30  H    5.947212   6.560230   6.147964   5.632414   6.673150
    31  H    7.525651   8.152457   7.808421   7.201621   8.408231
    32  H    7.548979   8.101627   7.489322   6.844768   7.814357
    33  H    7.020090   7.182524   6.694528   5.776996   7.479603
    34  H    8.409967   8.599804   7.931538   6.949668   8.504266
    35  H    5.399032   5.085625   4.246424   3.098471   4.974891
    36  H    8.697513   8.744808   7.702056   6.684539   7.837191
    37  H    8.398312   8.108004   6.781777   5.723273   6.603674
    38  H    9.090481   9.159112   7.907424   7.519543   7.054187
    39  H    8.211109   8.273445   7.086932   6.977086   6.027093
    40  H    9.951950  10.033029   8.824898   8.633502   7.771652
    41  H    9.808861   9.514247   8.173502   7.926749   7.016691
    42  H   10.545283  10.282715   8.884141   8.400908   7.904289
    43  H    6.906730   6.711129   5.350924   4.818150   4.633254
    44  H   10.230283   9.558228   8.078977   7.467230   7.166262
    45  H    9.088357   8.170419   6.689904   5.825365   6.117279
    46  O    6.769022   5.753561   4.591585   3.259829   5.038694
    47  H    6.659570   5.481248   4.429374   3.215518   4.962879
    48  H    7.408279   6.464902   5.390079   4.028186   5.928897
    49  Mn   6.394339   5.615818   4.191691   3.019863   4.134560
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349971   0.000000
     8  C    7.248493   6.524316   0.000000
     9  C    7.056955   6.103147   1.553671   0.000000
    10  C    5.899711   4.913950   2.546331   1.503149   0.000000
    11  C    4.740169   3.638497   3.550552   2.634639   1.384237
    12  N    6.088977   5.222351   3.335134   2.561713   1.403697
    13  C    5.166290   4.330778   4.450779   3.699699   2.262577
    14  N    4.190844   3.167412   4.581719   3.762911   2.283153
    15  C    5.906683   6.407437   8.270311   8.469250   7.335970
    16  C    5.784874   6.230293   8.983577   8.930570   7.637445
    17  C    4.696437   4.962401   8.296682   8.049907   6.658560
    18  C    3.662250   3.753312   7.086197   6.817458   5.421494
    19  N    5.005494   5.138667   9.098520   8.639031   7.172197
    20  C    4.318183   4.182628   8.545149   7.926202   6.428563
    21  N    3.382645   3.130287   7.282448   6.741191   5.262808
    22  H    5.473571   5.628585   7.657332   8.023609   7.829157
    23  H    4.571062   4.513447   5.947766   6.312331   6.098096
    24  H    4.283837   4.742079   7.263945   7.713662   7.306599
    25  H    4.369548   4.125686   7.524995   7.396089   6.936775
    26  H    4.060359   4.359874   8.594984   8.610366   8.006229
    27  H    3.238473   2.185426   6.043123   5.486551   4.666875
    28  H    2.118809   3.188798   8.224231   8.316857   7.400963
    29  H    1.077546   2.166629   7.770785   7.614144   6.373851
    30  H    6.531976   5.905865   1.096210   2.201021   2.818616
    31  H    8.222424   7.492004   1.095077   2.182608   3.481506
    32  H    7.426896   6.811414   1.097179   2.209942   2.842197
    33  H    7.171163   6.135715   2.177483   1.095598   2.122230
    34  H    7.986579   7.000209   2.183789   1.098398   2.142961
    35  H    4.543230   3.372703   3.900655   3.059061   2.216400
    36  H    6.980084   6.182854   3.451278   2.849929   2.153364
    37  H    5.452597   4.771888   5.343504   4.675952   3.297232
    38  H    6.078954   6.379947   7.436685   7.641812   6.568337
    39  H    5.209776   5.863247   8.029892   8.322138   7.224301
    40  H    6.888938   7.460534   9.054513   9.349135   8.283043
    41  H    5.971147   6.596695   9.889927   9.861494   8.554232
    42  H    6.732396   7.053017   9.419722   9.300911   8.014134
    43  H    3.519509   3.633754   6.256730   6.169475   4.875006
    44  H    5.877826   6.062045  10.063673   9.584717   8.116305
    45  H    4.805406   4.537556   9.173233   8.410812   6.910592
    46  O    4.241999   2.978366   6.908150   5.851475   4.649442
    47  H    4.332487   3.159132   7.618171   6.600054   5.481422
    48  H    5.147546   3.848780   6.786216   5.568496   4.452826
    49  Mn   2.984828   1.967145   6.356909   5.604497   4.184163
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207529   0.000000
    13  C    2.214350   1.364413   0.000000
    14  N    1.409028   2.214526   1.350567   0.000000
    15  C    7.146405   6.437335   5.651718   6.125886   0.000000
    16  C    7.280510   6.691712   5.670019   6.065773   1.542736
    17  C    6.131854   5.806069   4.625284   4.839490   2.547517
    18  C    4.811681   4.725405   3.537041   3.571119   3.079501
    19  N    6.511882   6.346455   5.045646   5.133022   3.876201
    20  C    5.609203   5.768508   4.408406   4.238657   4.786597
    21  N    4.415954   4.714590   3.382981   3.083902   4.456175
    22  H    7.018435   8.794175   8.662097   7.613737  10.160417
    23  H    5.364234   7.053863   6.997812   6.021137   8.899314
    24  H    6.496605   8.043917   7.780647   6.841208   8.534283
    25  H    5.837011   7.908893   7.577723   6.327700   9.894108
    26  H    6.876458   8.790937   8.293188   7.097538   9.568561
    27  H    3.369741   5.502020   5.026820   3.700118   8.327393
    28  H    6.316719   7.770482   7.031289   6.060656   7.010189
    29  H    5.307148   6.335022   5.297215   4.525822   5.106214
    30  H    3.433792   3.725442   4.594427   4.481378   8.019303
    31  H    4.495745   4.302911   5.485023   5.610841   9.275548
    32  H    3.954073   3.157583   4.297892   4.709799   7.629201
    33  H    2.806077   3.408115   4.367772   4.130719   9.277844
    34  H    3.408638   2.776823   4.052264   4.368002   8.952389
    35  H    1.077059   3.262816   3.238473   2.183683   7.834708
    36  H    3.189523   1.014684   2.119094   3.188705   6.585327
    37  H    3.262722   2.165775   1.077651   2.168493   5.034403
    38  H    6.547739   5.590951   4.941732   5.593339   1.097046
    39  H    6.929846   6.508438   5.739005   6.009659   1.097142
    40  H    8.172430   7.348243   6.641808   7.183335   1.094335
    41  H    8.092093   7.681925   6.614973   6.874573   2.171356
    42  H    7.770503   6.931151   5.944871   6.517522   2.171175
    43  H    4.372338   4.264486   3.275801   3.332606   2.961630
    44  H    7.479142   7.236284   5.945606   6.087107   4.329828
    45  H    6.014040   6.324033   4.966654   4.683947   5.838418
    46  O    3.393159   4.987728   4.151417   2.991777   8.136906
    47  H    4.181417   5.917903   5.098308   3.890970   8.776848
    48  H    3.358102   4.816523   4.137160   3.123132   8.666460
    49  Mn   3.005803   4.138442   2.995253   1.965781   6.100267
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505782   0.000000
    18  C    2.647629   1.386539   0.000000
    19  N    2.555259   1.404413   2.210418   0.000000
    20  C    3.697727   2.261999   2.214857   1.364150   0.000000
    21  N    3.773580   2.287590   1.412177   2.218796   1.351867
    22  H   10.629663   9.811167   8.633241  10.385413   9.683706
    23  H    9.412546   8.566656   7.309118   9.209279   8.504159
    24  H    9.056141   8.357834   7.262569   9.039260   8.496940
    25  H   10.030011   8.935171   7.717896   9.209857   8.269840
    26  H    9.694990   8.730326   7.667430   9.032087   8.251215
    27  H    8.276924   6.997583   5.703730   7.142202   6.049641
    28  H    7.120863   6.320977   5.443318   6.760088   6.263474
    29  H    4.880915   3.870529   3.046466   4.209217   3.739435
    30  H    8.765030   8.065626   6.804354   8.903881   8.339170
    31  H   10.038849   9.383245   8.179373  10.190667   9.629118
    32  H    8.434086   7.893860   6.786547   8.789693   8.386152
    33  H    9.678068   8.700438   7.410219   9.202646   8.369168
    34  H    9.385820   8.543970   7.394434   9.091582   8.411486
    35  H    7.954263   6.754838   5.396320   7.076558   6.079408
    36  H    6.926459   6.206344   5.267987   6.807837   6.375621
    37  H    4.907652   3.918901   3.066881   4.303457   3.846205
    38  H    2.196954   2.836768   3.064217   4.171416   4.916209
    39  H    2.197450   2.836845   3.044362   4.188277   4.926476
    40  H    2.172615   3.481275   4.159085   4.706776   5.743163
    41  H    1.099818   2.136055   3.324489   2.852426   4.069844
    42  H    1.099780   2.135808   3.341693   2.828139   4.057319
    43  H    3.085123   2.222998   1.077508   3.267448   3.237822
    44  H    2.838095   2.155316   3.193239   1.015100   2.118944
    45  H    4.669613   3.295943   3.266082   2.161601   1.079069
    46  O    7.655238   6.181495   5.098926   5.859894   4.541448
    47  H    8.253171   6.772152   5.731058   6.375272   5.039422
    48  H    8.197704   6.736583   5.668695   6.399704   5.092958
    49  Mn   5.682964   4.246859   3.079372   4.175851   3.014096
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.555890   0.000000
    23  H    7.278097   1.773566   0.000000
    24  H    7.376551   1.768985   1.777307   0.000000
    25  H    7.254327   2.497148   2.539727   3.101462   0.000000
    26  H    7.342148   2.501715   3.099278   2.555444   1.756707
    27  H    4.999636   4.784680   3.700940   4.600103   2.828312
    28  H    5.417451   4.252021   3.962518   2.928370   3.848577
    29  H    2.967471   6.353872   5.474620   5.004032   5.408981
    30  H    7.022106   6.602519   4.897497   6.194996   6.622081
    31  H    8.368967   8.067452   6.442666   7.845055   8.085564
    32  H    7.159649   8.273133   6.542568   7.675454   8.226147
    33  H    7.182548   7.638676   6.015352   7.562560   6.904693
    34  H    7.312579   9.110567   7.406603   8.809104   8.438919
    35  H    4.888300   6.232353   4.659516   5.915505   4.910050
    36  H    5.408289   9.613922   7.853512   8.834435   8.855214
    37  H    3.032831   9.437593   7.810262   8.426352   8.352332
    38  H    4.425263  10.137319   8.743461   8.585098   9.859328
    39  H    4.418899   9.233275   8.054469   7.566751   9.103668
    40  H    5.517257  10.968282   9.752895   9.298986  10.845664
    41  H    4.318219  10.856805   9.780584   9.239754  10.290971
    42  H    4.323965  11.624274  10.346744  10.078783  10.955357
    43  H    2.182575   7.996480   6.595986   6.594501   7.318015
    44  H    3.192843  11.300447  10.173960   9.937797  10.101207
    45  H    2.173501  10.120685   9.010347   9.054459   8.490013
    46  O    3.896070   7.632418   6.480579   7.242283   5.553821
    47  H    4.497650   7.452245   6.496723   7.190752   5.198910
    48  H    4.489680   8.234316   7.019141   7.943992   6.163563
    49  Mn   2.011302   7.413659   6.104948   6.572836   5.794954
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909813   0.000000
    28  H    2.777221   4.219624   0.000000
    29  H    4.927659   4.248512   2.562807   0.000000
    30  H    7.625110   5.399932   7.316412   7.109649   0.000000
    31  H    9.234147   6.815631   9.076771   8.788341   1.773689
    32  H    9.146524   6.661387   8.461283   7.809409   1.777337
    33  H    8.272990   5.134510   8.329823   7.853301   2.537344
    34  H    9.679925   6.430146   9.343817   8.486269   3.099152
    35  H    6.097219   2.514728   5.925922   5.292668   3.583231
    36  H    9.724434   6.504123   8.631697   7.151470   4.053620
    37  H    8.919200   5.800265   7.389484   5.374284   5.514480
    38  H    9.719106   8.137542   7.320796   5.420187   7.288240
    39  H    8.678464   7.776917   6.090213   4.425949   7.641425
    40  H   10.442674   9.381013   7.833449   6.057279   8.822136
    41  H    9.778685   8.727867   7.106453   4.967824   9.594252
    42  H   10.700183   9.045365   8.171501   5.859258   9.317760
    43  H    7.312033   5.438695   5.134303   3.061057   5.917735
    44  H    9.855873   8.066566   7.547117   5.032015   9.896200
    45  H    8.523210   6.222429   6.747160   4.337273   8.992531
    46  O    6.403493   2.870255   6.025652   4.798596   6.667341
    47  H    6.019235   2.808912   5.914699   4.960343   7.295832
    48  H    7.175713   3.458599   6.929166   5.697321   6.682910
    49  Mn   6.269498   3.217452   5.055133   3.250544   6.051659
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769694   0.000000
    33  H    2.498617   3.100276   0.000000
    34  H    2.502029   2.556158   1.756778   0.000000
    35  H    4.727644   4.516670   2.851881   3.943057   0.000000
    36  H    4.305686   3.027285   3.835333   2.737218   4.219873
    37  H    6.374131   5.033133   5.404751   4.913490   4.248907
    38  H    8.424355   6.731153   8.512789   8.052202   7.326868
    39  H    9.028774   7.468471   9.059696   8.922571   7.501283
    40  H   10.019162   8.339684  10.197026   9.794192   8.874816
    41  H   10.947982   9.375879  10.562702  10.370314   8.680682
    42  H   10.460386   8.806379  10.102462   9.640495   8.531163
    43  H    7.339282   5.927321   6.798785   6.809406   4.964098
    44  H   11.152895   9.723587  10.160175   9.991918   8.049635
    45  H   10.237958   9.095217   8.763454   8.861688   6.400806
    46  O    7.785612   7.341852   5.692707   6.450700   3.152424
    47  H    8.457333   8.118725   6.331443   7.244237   3.749399
    48  H    7.604102   7.254041   5.363332   6.039291   3.186897
    49  Mn   7.380135   6.528668   5.787265   6.273046   3.192567
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562323   0.000000
    38  H    5.636284   4.327509   0.000000
    39  H    6.770859   5.297793   1.783176   0.000000
    40  H    7.401787   5.994606   1.767849   1.767288   0.000000
    41  H    7.970632   5.892250   3.093522   2.536980   2.487984
    42  H    7.044403   5.049022   2.535631   3.093784   2.488690
    43  H    4.797989   3.022184   2.762730   2.718439   4.044816
    44  H    7.640516   5.134319   4.727959   4.755649   4.991522
    45  H    6.963439   4.460650   5.971701   5.987771   6.766809
    46  O    5.941154   4.638924   7.898554   7.927549   9.229159
    47  H    6.885472   5.579477   8.624056   8.498332   9.865229
    48  H    5.715414   4.670168   8.329302   8.536080   9.753333
    49  Mn   5.062120   3.272099   5.900994   5.887945   7.193275
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759695   0.000000
    43  H    3.815107   3.845399   0.000000
    44  H    2.899317   2.855031   4.226100   0.000000
    45  H    4.949919   4.930568   4.251294   2.554673   0.000000
    46  O    8.186716   8.158085   5.299215   6.650666   4.346059
    47  H    8.687633   8.808156   5.958648   7.119569   4.736057
    48  H    8.807306   8.608770   5.850048   7.165275   4.853103
    49  Mn   6.246734   6.257940   3.273157   5.091386   3.268790
                   46         47         48         49
    46  O    0.000000
    47  H    0.977973   0.000000
    48  H    0.978031   1.615369   0.000000
    49  Mn   2.044481   2.725362   2.710648   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351243   -2.777454   -2.117685
      2          6           0        3.895988   -3.269903   -0.716082
      3          6           0        2.550059   -2.734073   -0.315295
      4          6           0        2.181986   -1.706213    0.535668
      5          7           0        1.339461   -3.208698   -0.844409
      6          6           0        0.301200   -2.488642   -0.330475
      7          7           0        0.780276   -1.556160    0.520046
      8          6           0        2.888977    4.063607   -2.036962
      9          6           0        2.674901    4.154937   -0.500823
     10          6           0        1.565831    3.265195   -0.013198
     11          6           0        1.579450    1.993461    0.533262
     12          7           0        0.205249    3.595693   -0.112963
     13          6           0       -0.553224    2.560734    0.350936
     14          7           0        0.257535    1.558978    0.754900
     15          6           0       -4.262726    0.046657   -3.093035
     16          6           0       -4.900976   -0.402469   -1.762261
     17          6           0       -3.922667   -0.455831   -0.618826
     18          6           0       -2.559954   -0.212268   -0.540222
     19          7           0       -4.299911   -0.801796    0.688986
     20          6           0       -3.207076   -0.764944    1.504619
     21          7           0       -2.118867   -0.406250    0.787203
     22          1           0        5.341670   -3.183616   -2.348060
     23          1           0        4.415831   -1.683696   -2.151596
     24          1           0        3.665834   -3.105819   -2.909155
     25          1           0        4.630087   -2.957896    0.034890
     26          1           0        3.881553   -4.368185   -0.697778
     27          1           0        2.822968   -1.080274    1.134073
     28          1           0        1.251510   -3.978060   -1.500046
     29          1           0       -0.735950   -2.652126   -0.572748
     30          1           0        3.138684    3.040536   -2.341342
     31          1           0        3.714716    4.718070   -2.335338
     32          1           0        1.996849    4.379274   -2.592177
     33          1           0        3.600049    3.869495    0.011971
     34          1           0        2.471829    5.196472   -0.217199
     35          1           0        2.433407    1.374481    0.751615
     36          1           0       -0.156787    4.475066   -0.466823
     37          1           0       -1.630324    2.559881    0.385382
     38          1           0       -3.841770    1.056885   -3.017241
     39          1           0       -3.470671   -0.641694   -3.413256
     40          1           0       -5.022135    0.063762   -3.880800
     41          1           0       -5.357064   -1.394668   -1.893119
     42          1           0       -5.721728    0.281913   -1.502448
     43          1           0       -1.885497    0.082769   -1.327042
     44          1           0       -5.242068   -1.040177    0.982146
     45          1           0       -3.233278   -0.989824    2.559670
     46          8           0        0.987686   -0.120016    3.121033
     47          1           0        1.397677   -0.898670    3.547692
     48          1           0        1.192517    0.702443    3.609039
     49         25           0       -0.248147   -0.191013    1.493894
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066302      0.1614094      0.1235722
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1424350380 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000061   -0.000005    0.000062 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1094.35850539     A.U. after   18 cycles
            NFock= 18  Conv=0.45D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7563
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000240   -0.000000462   -0.000000046
      3        6           0.000000904    0.000000813   -0.000003855
      4        6          -0.000001913    0.000003005    0.000000927
      5        7           0.000001662    0.000000268    0.000001511
      6        6           0.000001093   -0.000001748   -0.000000940
      7        7          -0.000003377    0.000003351   -0.000000112
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001237    0.000001257   -0.000000365
     10        6          -0.000004119   -0.000003124   -0.000000016
     11        6           0.000000584    0.000003242   -0.000002551
     12        7           0.000002292    0.000000185    0.000000395
     13        6          -0.000003139    0.000000493    0.000001209
     14        7           0.000006002   -0.000003324    0.000002413
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001061    0.000000265    0.000000187
     17        6           0.000002432   -0.000001824   -0.000003630
     18        6          -0.000002315    0.000003639   -0.000000438
     19        7           0.000000724   -0.000001632    0.000003204
     20        6          -0.000000170   -0.000001132    0.000000824
     21        7           0.000003002    0.000007068   -0.000001672
     22        1          -0.000000040   -0.000000159   -0.000000172
     23        1           0.000000018   -0.000000091    0.000000109
     24        1          -0.000000059    0.000000025    0.000000166
     25        1           0.000000012   -0.000000296   -0.000000230
     26        1           0.000000275    0.000000115   -0.000000001
     27        1          -0.000000883   -0.000000359    0.000000286
     28        1           0.000000586   -0.000000104    0.000000059
     29        1           0.000000328   -0.000000186    0.000000417
     30        1           0.000000085    0.000000450   -0.000000378
     31        1          -0.000000121    0.000000361    0.000000026
     32        1          -0.000000114    0.000000172    0.000000225
     33        1          -0.000000413   -0.000000104    0.000000606
     34        1          -0.000000295   -0.000000221   -0.000000431
     35        1          -0.000000860    0.000000914    0.000000359
     36        1          -0.000000200    0.000000386   -0.000000421
     37        1          -0.000000154   -0.000000259    0.000000062
     38        1           0.000000062    0.000000107    0.000000328
     39        1           0.000000091    0.000000105   -0.000000088
     40        1           0.000000205    0.000000170   -0.000000079
     41        1           0.000000704    0.000000411   -0.000000661
     42        1          -0.000000212    0.000000725    0.000000312
     43        1           0.000000011   -0.000001122    0.000000445
     44        1           0.000000178   -0.000000323   -0.000000613
     45        1           0.000000194    0.000000173    0.000000174
     46        8           0.000009769    0.000005943    0.000002238
     47        1          -0.000002986    0.000001195   -0.000000334
     48        1          -0.000000453   -0.000005845    0.000002115
     49       25          -0.000010091   -0.000011469   -0.000002025
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011469 RMS     0.000002232

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000006851 RMS     0.000001083
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
 DE= -1.17D-09 DEPred=-4.48D-09 R= 2.60D-01
 Trust test= 2.60D-01 RLast= 3.59D-03 DXMaxT set to 1.78D-01
 ITU=  0 -1 -1 -1  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00089   0.00208   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00426   0.00773   0.00954   0.01186
     Eigenvalues ---    0.01275   0.01444   0.01513   0.01625   0.01781
     Eigenvalues ---    0.01876   0.01904   0.01914   0.01951   0.01971
     Eigenvalues ---    0.02086   0.02115   0.02258   0.02270   0.02401
     Eigenvalues ---    0.02779   0.02953   0.03432   0.03995   0.04012
     Eigenvalues ---    0.04111   0.04423   0.04554   0.04729   0.04799
     Eigenvalues ---    0.05016   0.05300   0.05325   0.05338   0.05347
     Eigenvalues ---    0.05353   0.05389   0.05558   0.05562   0.05569
     Eigenvalues ---    0.07887   0.09440   0.09469   0.09510   0.10331
     Eigenvalues ---    0.11374   0.12754   0.12878   0.12953   0.12984
     Eigenvalues ---    0.14461   0.15567   0.15777   0.15972   0.15978
     Eigenvalues ---    0.15993   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16011   0.16011   0.16016   0.16040   0.16065
     Eigenvalues ---    0.16115   0.16369   0.17429   0.19869   0.21939
     Eigenvalues ---    0.22176   0.22682   0.22822   0.22892   0.23533
     Eigenvalues ---    0.23565   0.24142   0.24488   0.24692   0.25156
     Eigenvalues ---    0.27237   0.27329   0.27537   0.28189   0.31766
     Eigenvalues ---    0.31920   0.32033   0.33739   0.33749   0.33871
     Eigenvalues ---    0.33880   0.33965   0.33973   0.33978   0.33992
     Eigenvalues ---    0.34072   0.34131   0.34193   0.34200   0.34254
     Eigenvalues ---    0.34272   0.34332   0.36163   0.36227   0.36340
     Eigenvalues ---    0.36348   0.36384   0.36474   0.38808   0.39339
     Eigenvalues ---    0.40002   0.42659   0.42871   0.43157   0.44732
     Eigenvalues ---    0.45117   0.45147   0.45154   0.45269   0.46598
     Eigenvalues ---    0.50266   0.50595   0.51558   0.51675   0.53327
     Eigenvalues ---    0.53559   0.53631   0.562731000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-8.67308644D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.76023   -0.81555   -0.31471    0.31266    0.05737
 Iteration  1 RMS(Cart)=  0.00040035 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93623   0.00000   0.00000   0.00000   0.00000   2.93623
    R2        2.06922   0.00000   0.00000   0.00000   0.00000   2.06922
    R3        2.07149   0.00000   0.00000   0.00000   0.00000   2.07150
    R4        2.07357   0.00000   0.00000   0.00000   0.00000   2.07357
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
    R8        2.61583   0.00000   0.00000   0.00000   0.00000   2.61583
    R9        2.65288   0.00000   0.00000   0.00000   0.00001   2.65289
   R10        2.66415   0.00000   0.00001  -0.00001   0.00000   2.66415
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57766   0.00000  -0.00001   0.00000  -0.00001   2.57765
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55108   0.00000   0.00000   0.00000   0.00000   2.55108
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71736   0.00000  -0.00002  -0.00002  -0.00004   3.71733
   R17        2.93601   0.00000   0.00000   0.00000   0.00000   2.93601
   R18        2.07154   0.00000   0.00000   0.00000   0.00000   2.07153
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07337   0.00000   0.00000   0.00000   0.00000   2.07337
   R21        2.84054   0.00000   0.00000   0.00000   0.00000   2.84054
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07567   0.00000   0.00000   0.00000   0.00000   2.07567
   R24        2.61583   0.00000  -0.00001   0.00000  -0.00001   2.61582
   R25        2.65260   0.00000   0.00001   0.00000   0.00001   2.65261
   R26        2.66268   0.00000   0.00002   0.00000   0.00002   2.66269
   R27        2.03535   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57837   0.00000   0.00000   0.00000   0.00000   2.57836
   R29        1.91747   0.00000   0.00000   0.00000   0.00000   1.91747
   R30        2.55220   0.00000  -0.00001   0.00000   0.00000   2.55220
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.71479   0.00000  -0.00002   0.00002   0.00000   3.71479
   R33        2.91535   0.00000   0.00000   0.00000   0.00000   2.91535
   R34        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84552   0.00000   0.00000   0.00000   0.00000   2.84551
   R38        2.07835   0.00000   0.00000   0.00000   0.00000   2.07835
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07828
   R40        2.62018   0.00000   0.00001   0.00000   0.00001   2.62019
   R41        2.65396   0.00000  -0.00002   0.00000  -0.00001   2.65394
   R42        2.66863   0.00000  -0.00001   0.00000  -0.00001   2.66862
   R43        2.03620   0.00000   0.00000   0.00000   0.00000   2.03620
   R44        2.57787   0.00000   0.00000   0.00000   0.00000   2.57787
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55466   0.00000   0.00000   0.00000   0.00000   2.55466
   R47        2.03915   0.00000   0.00000   0.00000   0.00000   2.03914
   R48        3.80081   0.00000  -0.00001   0.00001   0.00001   3.80082
   R49        1.84810   0.00000   0.00000   0.00000   0.00000   1.84810
   R50        1.84821  -0.00001  -0.00002   0.00000  -0.00001   1.84820
   R51        3.86351  -0.00001  -0.00001  -0.00004  -0.00005   3.86346
    A1        1.91478   0.00000   0.00000   0.00000   0.00000   1.91478
    A2        1.94057   0.00000   0.00000   0.00000   0.00000   1.94056
    A3        1.95281   0.00000   0.00000   0.00000   0.00000   1.95281
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87784   0.00000   0.00000   0.00000   0.00001   1.87785
    A6        1.88923   0.00000   0.00000   0.00000   0.00000   1.88923
    A7        1.97133   0.00000  -0.00001  -0.00001  -0.00002   1.97131
    A8        1.90895   0.00000   0.00000   0.00000   0.00000   1.90896
    A9        1.91319   0.00000   0.00000   0.00000   0.00000   1.91320
   A10        1.89200   0.00000   0.00002   0.00000   0.00002   1.89202
   A11        1.91792   0.00000   0.00000   0.00000   0.00000   1.91792
   A12        1.85680   0.00000   0.00000   0.00000   0.00000   1.85680
   A13        2.30061   0.00000   0.00002  -0.00001   0.00001   2.30062
   A14        2.15455   0.00000  -0.00002   0.00000  -0.00002   2.15453
   A15        1.82704   0.00000   0.00000   0.00001   0.00001   1.82705
   A16        1.91410   0.00000   0.00000  -0.00001  -0.00001   1.91409
   A17        2.23275   0.00000   0.00000   0.00000   0.00000   2.23275
   A18        2.13631   0.00000   0.00000   0.00001   0.00001   2.13632
   A19        1.91337   0.00000   0.00000  -0.00001   0.00000   1.91336
   A20        2.18298   0.00000  -0.00001   0.00001   0.00000   2.18297
   A21        2.18677   0.00000   0.00000   0.00000   0.00000   2.18677
   A22        1.90910   0.00000   0.00000   0.00000   0.00000   1.90910
   A23        2.17466   0.00000   0.00000   0.00000   0.00000   2.17466
   A24        2.19942   0.00000   0.00000   0.00000   0.00000   2.19942
   A25        1.86116   0.00000   0.00000   0.00001   0.00001   1.86117
   A26        2.19960   0.00000   0.00001   0.00000   0.00001   2.19961
   A27        2.22148   0.00000  -0.00001  -0.00001  -0.00002   2.22145
   A28        1.93990   0.00000   0.00000   0.00000   0.00000   1.93990
   A29        1.91576   0.00000   0.00000   0.00000   0.00000   1.91576
   A30        1.95129   0.00000   0.00001   0.00000   0.00001   1.95130
   A31        1.88635   0.00000   0.00000   0.00000   0.00000   1.88636
   A32        1.88938   0.00000   0.00000   0.00000   0.00000   1.88938
   A33        1.87895   0.00000  -0.00001   0.00000  -0.00001   1.87894
   A34        1.96883   0.00000  -0.00001   0.00000   0.00000   1.96883
   A35        1.90827   0.00000   0.00000   0.00000   0.00000   1.90826
   A36        1.91401   0.00000   0.00000   0.00000   0.00001   1.91402
   A37        1.89335   0.00000   0.00000  -0.00001  -0.00001   1.89334
   A38        1.91888   0.00000   0.00000   0.00001   0.00001   1.91889
   A39        1.85699   0.00000   0.00000   0.00000   0.00000   1.85700
   A40        2.29778   0.00000   0.00003   0.00000   0.00002   2.29780
   A41        2.15645   0.00000  -0.00003   0.00000  -0.00002   2.15643
   A42        1.82751   0.00000   0.00000   0.00000   0.00000   1.82751
   A43        1.91363   0.00000   0.00000   0.00001   0.00000   1.91364
   A44        2.23422   0.00000   0.00000  -0.00001  -0.00001   2.23421
   A45        2.13500   0.00000   0.00001   0.00000   0.00001   2.13500
   A46        1.91353   0.00000   0.00000  -0.00001   0.00000   1.91352
   A47        2.18300   0.00000   0.00000   0.00000   0.00000   2.18300
   A48        2.18660   0.00000   0.00000   0.00000   0.00000   2.18660
   A49        1.90775   0.00000   0.00000   0.00001   0.00001   1.90776
   A50        2.17375   0.00000   0.00000   0.00000   0.00000   2.17375
   A51        2.20168   0.00000   0.00000  -0.00001  -0.00001   2.20167
   A52        1.86234   0.00000   0.00000  -0.00001  -0.00001   1.86233
   A53        2.18337   0.00000  -0.00003   0.00000  -0.00003   2.18335
   A54        2.23741   0.00000   0.00003   0.00000   0.00004   2.23744
   A55        1.94683   0.00000   0.00000   0.00000   0.00000   1.94684
   A56        1.94742   0.00000   0.00000   0.00000   0.00000   1.94742
   A57        1.91602   0.00000   0.00000   0.00000   0.00000   1.91602
   A58        1.89748   0.00000   0.00000   0.00000   0.00000   1.89748
   A59        1.87719   0.00000   0.00000   0.00000  -0.00001   1.87718
   A60        1.87620   0.00000   0.00000   0.00000   0.00000   1.87621
   A61        1.97856   0.00000   0.00000   0.00000   0.00000   1.97856
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90855   0.00000   0.00000   0.00000   0.00000   1.90855
   A64        1.90478   0.00000   0.00001   0.00000   0.00001   1.90478
   A65        1.90448   0.00000   0.00001   0.00000   0.00000   1.90448
   A66        1.85462   0.00000  -0.00001   0.00000   0.00000   1.85461
   A67        2.31225   0.00000  -0.00003   0.00001  -0.00003   2.31222
   A68        2.14283   0.00000   0.00003  -0.00001   0.00002   2.14285
   A69        1.82811   0.00000   0.00000   0.00001   0.00001   1.82811
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24195   0.00000  -0.00001   0.00000   0.00000   2.24194
   A72        2.12763   0.00000   0.00001   0.00000   0.00001   2.12764
   A73        1.91233   0.00000   0.00001  -0.00001   0.00000   1.91233
   A74        2.18474   0.00000   0.00001   0.00000   0.00001   2.18475
   A75        2.18611   0.00000  -0.00001   0.00001  -0.00001   2.18610
   A76        1.91212   0.00000  -0.00001   0.00001   0.00000   1.91212
   A77        2.16460   0.00000   0.00000  -0.00001   0.00000   2.16459
   A78        2.20646   0.00000   0.00000   0.00000   0.00000   2.20647
   A79        1.85861   0.00000   0.00000   0.00000   0.00000   1.85861
   A80        2.22193   0.00000   0.00001   0.00000   0.00001   2.22194
   A81        2.20264   0.00000  -0.00002   0.00000  -0.00001   2.20263
   A82        1.94342   0.00000   0.00001  -0.00001   0.00000   1.94342
   A83        2.18093   0.00000  -0.00002   0.00003   0.00001   2.18094
   A84        2.15665   0.00000   0.00002  -0.00001   0.00001   2.15666
   A85        1.87256   0.00000   0.00001  -0.00001   0.00000   1.87256
   A86        1.81115   0.00000   0.00005   0.00001   0.00006   1.81122
   A87        1.67306   0.00000   0.00002   0.00001   0.00004   1.67309
   A88        1.77465   0.00000  -0.00003   0.00000  -0.00003   1.77461
   A89        1.68382   0.00000  -0.00001   0.00001   0.00000   1.68382
   A90        2.57844   0.00000  -0.00004  -0.00002  -0.00006   2.57838
    D1        3.12431   0.00000   0.00001   0.00000   0.00001   3.12432
    D2        1.01561   0.00000   0.00000   0.00001   0.00000   1.01561
    D3       -1.01393   0.00000   0.00000   0.00000   0.00000  -1.01393
    D4        1.03871   0.00000   0.00001   0.00000   0.00001   1.03873
    D5       -1.06998   0.00000   0.00000   0.00001   0.00000  -1.06998
    D6       -3.09953   0.00000   0.00000   0.00000   0.00000  -3.09952
    D7       -1.07610   0.00000   0.00001   0.00000   0.00002  -1.07608
    D8        3.09839   0.00000   0.00000   0.00001   0.00001   3.09840
    D9        1.06885   0.00000   0.00000   0.00000   0.00000   1.06885
   D10       -1.77199   0.00000   0.00032   0.00015   0.00047  -1.77152
   D11        1.31411   0.00000   0.00026   0.00014   0.00039   1.31450
   D12        0.34632   0.00000   0.00032   0.00015   0.00047   0.34679
   D13       -2.85077   0.00000   0.00026   0.00014   0.00040  -2.85037
   D14        2.36889   0.00000   0.00032   0.00015   0.00047   2.36936
   D15       -0.82821   0.00000   0.00026   0.00014   0.00040  -0.82780
   D16        3.08981   0.00000  -0.00003  -0.00001  -0.00004   3.08977
   D17       -0.04330   0.00000  -0.00006  -0.00001  -0.00007  -0.04337
   D18       -0.00392   0.00000   0.00002   0.00000   0.00002  -0.00390
   D19       -3.13703   0.00000   0.00000   0.00000   0.00000  -3.13703
   D20       -3.09577   0.00000   0.00003   0.00001   0.00004  -3.09573
   D21        0.05836   0.00000   0.00004   0.00002   0.00006   0.05842
   D22        0.00307   0.00000  -0.00001   0.00000  -0.00001   0.00305
   D23       -3.12599   0.00000  -0.00001   0.00001   0.00001  -3.12598
   D24        0.00340   0.00000  -0.00002   0.00000  -0.00002   0.00338
   D25       -3.09400   0.00000   0.00004   0.00000   0.00005  -3.09396
   D26        3.13706   0.00000   0.00000   0.00000   0.00000   3.13706
   D27        0.03966   0.00000   0.00007   0.00000   0.00007   0.03973
   D28       -0.00106   0.00000   0.00000   0.00000   0.00000  -0.00105
   D29       -3.13965   0.00000   0.00000   0.00001   0.00001  -3.13964
   D30        3.12796   0.00000  -0.00001  -0.00001  -0.00002   3.12795
   D31       -0.01063   0.00000   0.00000   0.00000  -0.00001  -0.01064
   D32       -0.00140   0.00000   0.00001   0.00000   0.00001  -0.00139
   D33        3.09528   0.00000  -0.00005   0.00000  -0.00006   3.09522
   D34        3.13715   0.00000   0.00001  -0.00001   0.00000   3.13715
   D35       -0.04937   0.00000  -0.00005  -0.00001  -0.00007  -0.04943
   D36        1.12686   0.00000  -0.00004  -0.00002  -0.00006   1.12680
   D37        2.99668   0.00000  -0.00005  -0.00002  -0.00007   2.99661
   D38       -0.59519   0.00000  -0.00003  -0.00004  -0.00007  -0.59527
   D39       -1.96151   0.00000   0.00004  -0.00002   0.00002  -1.96149
   D40       -0.09169   0.00000   0.00003  -0.00002   0.00001  -0.09168
   D41        2.59962   0.00000   0.00004  -0.00004   0.00000   2.59963
   D42       -1.04148   0.00000   0.00000   0.00003   0.00003  -1.04144
   D43        1.06680   0.00000   0.00000   0.00002   0.00002   1.06682
   D44        3.09666   0.00000   0.00000   0.00002   0.00002   3.09668
   D45       -3.12734   0.00000   0.00000   0.00003   0.00003  -3.12731
   D46       -1.01906   0.00000   0.00000   0.00002   0.00002  -1.01904
   D47        1.01080   0.00000   0.00000   0.00002   0.00002   1.01082
   D48        1.07200   0.00000   0.00001   0.00003   0.00004   1.07204
   D49       -3.10290   0.00000   0.00001   0.00002   0.00003  -3.10288
   D50       -1.07305   0.00000   0.00001   0.00002   0.00003  -1.07301
   D51        1.68333   0.00000   0.00031   0.00023   0.00054   1.68387
   D52       -1.39133   0.00000   0.00033   0.00021   0.00055  -1.39079
   D53       -0.43344   0.00000   0.00031   0.00024   0.00055  -0.43289
   D54        2.77508   0.00000   0.00034   0.00022   0.00056   2.77564
   D55       -2.45753   0.00000   0.00031   0.00024   0.00055  -2.45698
   D56        0.75100   0.00000   0.00033   0.00022   0.00055   0.75155
   D57       -3.07954   0.00000   0.00004  -0.00002   0.00002  -3.07952
   D58        0.03467   0.00000   0.00005  -0.00003   0.00002   0.03469
   D59        0.00440   0.00000   0.00001   0.00000   0.00001   0.00441
   D60        3.11861   0.00000   0.00003  -0.00002   0.00001   3.11862
   D61        3.08649   0.00000  -0.00003   0.00002  -0.00001   3.08648
   D62       -0.06610   0.00000  -0.00002   0.00001  -0.00001  -0.06611
   D63       -0.00341   0.00000  -0.00001   0.00000  -0.00001  -0.00342
   D64        3.12719   0.00000   0.00000  -0.00001  -0.00001   3.12718
   D65       -0.00384   0.00000  -0.00001   0.00000  -0.00001  -0.00386
   D66        3.12630   0.00000   0.00003  -0.00002   0.00002   3.12632
   D67       -3.11990   0.00000  -0.00003   0.00001  -0.00001  -3.11992
   D68        0.01024   0.00000   0.00002   0.00000   0.00002   0.01026
   D69        0.00114   0.00000   0.00000   0.00000   0.00000   0.00113
   D70        3.13996   0.00000   0.00001  -0.00001   0.00000   3.13996
   D71       -3.12944   0.00000  -0.00001   0.00000   0.00000  -3.12944
   D72        0.00939   0.00000   0.00000   0.00000   0.00000   0.00939
   D73        0.00162   0.00000   0.00001   0.00000   0.00001   0.00163
   D74       -3.12805   0.00000  -0.00004   0.00002  -0.00002  -3.12808
   D75       -3.13715   0.00000   0.00000   0.00001   0.00001  -3.13715
   D76        0.01636   0.00000  -0.00005   0.00002  -0.00003   0.01633
   D77       -0.83341   0.00000  -0.00007  -0.00002  -0.00009  -0.83350
   D78       -2.72881   0.00000  -0.00012  -0.00002  -0.00015  -2.72896
   D79        0.88081   0.00000  -0.00005   0.00000  -0.00005   0.88075
   D80        2.29423   0.00000  -0.00001  -0.00004  -0.00005   2.29417
   D81        0.39883   0.00000  -0.00006  -0.00004  -0.00011   0.39872
   D82       -2.27474   0.00000   0.00001  -0.00002  -0.00001  -2.27476
   D83       -1.06358   0.00000  -0.00001   0.00000  -0.00001  -1.06359
   D84        3.08984   0.00000  -0.00001   0.00000  -0.00001   3.08983
   D85        1.06565   0.00000   0.00000  -0.00001  -0.00001   1.06564
   D86        1.06248   0.00000   0.00000   0.00000   0.00000   1.06248
   D87       -1.06728   0.00000  -0.00001   0.00000  -0.00001  -1.06729
   D88       -3.09148   0.00000   0.00000  -0.00001  -0.00001  -3.09148
   D89        3.14062   0.00000   0.00000   0.00000   0.00000   3.14062
   D90        1.01085   0.00000  -0.00001   0.00000  -0.00001   1.01084
   D91       -1.01334   0.00000   0.00000  -0.00001   0.00000  -1.01334
   D92       -0.03256   0.00000   0.00028   0.00008   0.00036  -0.03220
   D93        3.10854   0.00000   0.00027   0.00006   0.00033   3.10887
   D94        2.09943   0.00000   0.00028   0.00008   0.00036   2.09979
   D95       -1.04266   0.00000   0.00027   0.00006   0.00033  -1.04233
   D96       -2.16405   0.00000   0.00028   0.00008   0.00036  -2.16369
   D97        0.97704   0.00000   0.00027   0.00006   0.00033   0.97738
   D98        3.14121   0.00000  -0.00002  -0.00002  -0.00004   3.14117
   D99        0.00128   0.00000  -0.00006  -0.00002  -0.00008   0.00120
   D100       0.00004   0.00000  -0.00001   0.00000  -0.00001   0.00003
   D101      -3.13988   0.00000  -0.00006   0.00000  -0.00006  -3.13993
   D102       3.14136   0.00000   0.00002   0.00000   0.00002   3.14139
   D103      -0.00289   0.00000   0.00001   0.00001   0.00002  -0.00287
   D104      -0.00061   0.00000   0.00002  -0.00002   0.00000  -0.00061
   D105       3.13833   0.00000   0.00000  -0.00001  -0.00001   3.13832
   D106       0.00053   0.00000   0.00001   0.00001   0.00002   0.00055
   D107      -3.13778   0.00000  -0.00003   0.00001  -0.00002  -3.13780
   D108       3.14058   0.00000   0.00004   0.00001   0.00006   3.14064
   D109       0.00228   0.00000   0.00001   0.00001   0.00002   0.00230
   D110       0.00097   0.00000  -0.00001   0.00002   0.00001   0.00098
   D111       3.14018   0.00000  -0.00002   0.00000  -0.00001   3.14016
   D112      -3.13796   0.00000   0.00000   0.00002   0.00002  -3.13794
   D113       0.00125   0.00000   0.00000   0.00000  -0.00001   0.00124
   D114      -0.00091   0.00000   0.00000  -0.00002  -0.00002  -0.00093
   D115       3.13744   0.00000   0.00004  -0.00002   0.00002   3.13746
   D116      -3.14004   0.00000   0.00001   0.00000   0.00001  -3.14004
   D117      -0.00169   0.00000   0.00004   0.00000   0.00004  -0.00165
   D118      -1.09915   0.00000  -0.00008  -0.00002  -0.00010  -1.09925
   D119       0.84328   0.00000  -0.00006  -0.00003  -0.00009   0.84319
   D120       2.98826   0.00000  -0.00020  -0.00003  -0.00023   2.98803
   D121       2.04635   0.00000  -0.00012  -0.00003  -0.00015   2.04620
   D122      -2.29441   0.00000  -0.00010  -0.00003  -0.00014  -2.29454
   D123      -0.14943   0.00000  -0.00024  -0.00003  -0.00028  -0.14971
   D124      -0.71762   0.00000   0.00021   0.00003   0.00024  -0.71738
   D125      -2.60606   0.00000   0.00019   0.00004   0.00023  -2.60583
   D126       1.51023   0.00000   0.00034   0.00004   0.00038   1.51060
   D127       2.50124   0.00000   0.00003  -0.00001   0.00003   2.50126
   D128       0.61280   0.00000   0.00002   0.00000   0.00002   0.61281
   D129      -1.55410   0.00000   0.00016   0.00000   0.00016  -1.55394
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001847     0.001800     NO 
 RMS     Displacement     0.000400     0.001200     YES
 Predicted change in Energy=-3.045204D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.959686   -3.339884    0.339369
      3          6           0       -2.609486   -2.767649    0.009559
      4          6           0       -2.228320   -1.702659   -0.788324
      5          7           0       -1.411134   -3.242188    0.565933
      6          6           0       -0.367394   -2.486589    0.118427
      7          7           0       -0.830998   -1.530639   -0.714432
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.862422    4.106524    0.444975
     10          6           0       -1.720557    3.253847   -0.033077
     11          6           0       -1.691504    2.003550   -0.626386
     12          7           0       -0.370637    3.602350    0.130143
     13          6           0        0.422619    2.598018   -0.342805
     14          7           0       -0.354826    1.599182   -0.813901
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740794   -0.371411    1.821241
     17          6           0        3.806554   -0.397687    0.640615
     18          6           0        2.443604   -0.173446    0.519859
     19          7           0        4.237933   -0.688162   -0.663951
     20          6           0        3.175528   -0.638423   -1.518195
     21          7           0        2.055393   -0.324569   -0.829469
     22          1           0       -5.466226   -3.337981    1.917700
     23          1           0       -4.560389   -1.816902    1.811330
     24          1           0       -3.813995   -3.253833    2.544097
     25          1           0       -4.670813   -3.012135   -0.426847
     26          1           0       -3.925169   -4.436342    0.281438
     27          1           0       -2.857632   -1.065105   -1.386854
     28          1           0       -1.333986   -4.034162    1.195487
     29          1           0        0.662799   -2.642267    0.393334
     30          1           0       -3.373714    2.916857    2.224797
     31          1           0       -3.978857    4.583778    2.258692
     32          1           0       -2.265858    4.263869    2.567056
     33          1           0       -3.762870    3.825273   -0.112182
     34          1           0       -2.667574    5.161091    0.207486
     35          1           0       -2.525750    1.379495   -0.899596
     36          1           0       -0.037514    4.473520    0.529736
     37          1           0        1.500103    2.615911   -0.336578
     38          1           0        3.609994    1.021902    3.088757
     39          1           0        3.254903   -0.696296    3.407230
     40          1           0        4.775164    0.016467    3.958674
     41          1           0        5.209392   -1.360191    1.932270
     42          1           0        5.558234    0.335718    1.618068
     43          1           0        1.735424    0.080840    1.291120
     44          1           0        5.194332   -0.900077   -0.930073
     45          1           0        3.244686   -0.823079   -2.579095
     46          8           0       -0.967113   -0.001081   -3.266426
     47          1           0       -1.347406   -0.769628   -3.736687
     48          1           0       -1.168133    0.835743   -3.731017
     49         25           0        0.208593   -0.113314   -1.597617
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553788   0.000000
     3  C    2.548468   1.503087   0.000000
     4  C    3.590555   2.636253   1.384236   0.000000
     5  N    3.298349   2.560467   1.403847   2.207251   0.000000
     6  C    4.436309   3.698850   2.262261   2.213547   1.364033
     7  N    4.604337   3.764645   2.284157   1.409808   2.214789
     8  C    6.996060   7.519706   7.020956   6.357219   7.531003
     9  C    7.312575   7.527558   6.892591   5.972413   7.491625
    10  C    6.978056   6.973500   6.086905   5.039362   6.530928
    11  C    6.120979   5.884694   4.900148   3.748383   5.386836
    12  N    7.862354   7.817906   6.753063   5.695409   6.936876
    13  C    7.657476   7.411386   6.173184   5.071665   6.188414
    14  N    6.618872   6.222493   4.983049   3.796417   5.143791
    15  C    9.117422   9.122149   7.865275   7.600962   6.858460
    16  C    9.558966   9.311613   7.940451   7.559801   6.903867
    17  C    8.723290   8.310340   6.868807   6.337548   5.943150
    18  C    7.538828   7.145700   5.702982   5.086915   4.927302
    19  N    9.307171   8.674055   7.187838   6.546533   6.320413
    20  C    8.619637   7.852370   6.350907   5.555797   5.671036
    21  N    7.478121   6.829311   5.332326   4.500113   4.740934
    22  H    1.094982   2.181925   3.482420   4.525581   4.275537
    23  H    1.096188   2.201588   2.820696   3.494253   3.674271
    24  H    1.097284   2.211212   2.847999   4.003191   3.112396
    25  H    2.178050   1.095540   2.121154   2.794846   3.415266
    26  H    2.183390   1.098529   2.142307   3.390680   2.797733
    27  H    3.973336   3.060880   2.215897   1.077379   3.262732
    28  H    3.381346   2.847676   2.153458   3.189240   1.014649
    29  H    5.318196   4.675142   3.297097   3.261556   2.165847
    30  H    5.947354   6.560870   6.148571   5.633005   6.673634
    31  H    7.525554   8.152827   7.808793   7.201942   8.408590
    32  H    7.549397   8.102389   7.490067   6.845395   7.815110
    33  H    7.019052   7.182069   6.694157   5.776681   7.479272
    34  H    8.409352   8.599624   7.931422   6.949507   8.504248
    35  H    5.398636   5.085641   4.246454   3.098470   4.974947
    36  H    8.696936   8.744653   7.701957   6.684467   7.837110
    37  H    8.397865   8.107879   6.781684   5.723220   6.603571
    38  H    9.090140   9.158841   7.907217   7.519368   7.053995
    39  H    8.211256   8.273489   7.087011   6.977189   6.027142
    40  H    9.952022  10.033049   8.824957   8.633549   7.771731
    41  H    9.809362   9.514647   8.173897   7.927072   7.017133
    42  H   10.545332  10.282797   8.884245   8.400959   7.904460
    43  H    6.906799   6.711294   5.351124   4.818321   4.633491
    44  H   10.230312   9.558253   8.079004   7.467261   7.166290
    45  H    9.088220   8.170355   6.689828   5.825316   6.117184
    46  O    6.768838   5.753682   4.591662   3.259907   5.038740
    47  H    6.659320   5.481283   4.429367   3.215493   4.962878
    48  H    7.408055   6.465035   5.390161   4.028265   5.928942
    49  Mn   6.394104   5.615801   4.191667   3.019853   4.134527
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349972   0.000000
     8  C    7.248870   6.524680   0.000000
     9  C    7.056978   6.103157   1.553670   0.000000
    10  C    5.899712   4.913946   2.546325   1.503146   0.000000
    11  C    4.740186   3.638505   3.550779   2.634647   1.384233
    12  N    6.088951   5.222338   3.334843   2.561699   1.403701
    13  C    5.166245   4.330760   4.450611   3.699687   2.262575
    14  N    4.190813   3.167399   4.581801   3.762921   2.283161
    15  C    5.906724   6.407473   8.270311   8.469343   7.336024
    16  C    5.785079   6.230435   8.983507   8.930560   7.637410
    17  C    4.696598   4.962522   8.296696   8.049934   6.658567
    18  C    3.662442   3.753461   7.086229   6.817453   5.421467
    19  N    5.005546   5.138714   9.098569   8.639084   7.172241
    20  C    4.318164   4.182623   8.545237   7.926248   6.428607
    21  N    3.382711   3.130350   7.282529   6.741194   5.262803
    22  H    5.473604   5.628493   7.657373   8.023052   7.828650
    23  H    4.571172   4.513289   5.947797   6.311655   6.097457
    24  H    4.283876   4.741906   7.263525   7.712759   7.305764
    25  H    4.369547   4.125737   7.525839   7.396327   6.936973
    26  H    4.060280   4.359903   8.595359   8.610269   8.006137
    27  H    3.238483   2.185433   6.043521   5.486472   4.666798
    28  H    2.118807   3.188795   8.224671   8.316860   7.400938
    29  H    1.077546   2.166631   7.771131   7.614199   6.373881
    30  H    6.532379   5.906326   1.096209   2.201021   2.818596
    31  H    8.222742   7.492302   1.095077   2.182605   3.481500
    32  H    7.427559   6.811998   1.097180   2.209949   2.842216
    33  H    7.170917   6.135502   2.177480   1.095597   2.122223
    34  H    7.986600   7.000157   2.183794   1.098398   2.142964
    35  H    4.543289   3.372736   3.901079   3.059070   2.216391
    36  H    6.980051   6.182839   3.450779   2.849909   2.153368
    37  H    5.452529   4.771864   5.343251   4.675937   3.297230
    38  H    6.078815   6.379822   7.436453   7.641770   6.568272
    39  H    5.209837   5.863345   8.030241   8.322481   7.224578
    40  H    6.889026   7.460597   9.054448   9.349191   8.283060
    41  H    5.971544   6.596999   9.890039   9.861602   8.554304
    42  H    6.732562   7.053093   9.419353   9.300676   8.013897
    43  H    3.519765   3.633955   6.256765   6.169463   4.874963
    44  H    5.877854   6.062072  10.063718   9.584785   8.116365
    45  H    4.805310   4.537489   9.173345   8.410871   6.910656
    46  O    4.242009   2.978380   6.908372   5.851420   4.649385
    47  H    4.332469   3.159089   7.618330   6.599881   5.481270
    48  H    5.147552   3.848794   6.786399   5.568441   4.452770
    49  Mn   2.984795   1.967124   6.357092   5.604494   4.184158
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207529   0.000000
    13  C    2.214346   1.364411   0.000000
    14  N    1.409036   2.214532   1.350565   0.000000
    15  C    7.146454   6.437309   5.651625   6.125837   0.000000
    16  C    7.280506   6.691586   5.669854   6.065686   1.542737
    17  C    6.131874   5.806015   4.625190   4.839441   2.547513
    18  C    4.811684   4.725300   3.536889   3.571041   3.079462
    19  N    6.511908   6.346495   5.045665   5.133017   3.876203
    20  C    5.609220   5.768576   4.408470   4.238668   4.786582
    21  N    4.415950   4.714570   3.382944   3.083863   4.456141
    22  H    7.018038   8.793667   8.661667   7.613385  10.160384
    23  H    5.363657   7.053276   6.997299   6.020650   8.899531
    24  H    6.495922   8.043079   7.779927   6.840595   8.534115
    25  H    5.837225   7.909055   7.577858   6.327858   9.894220
    26  H    6.876453   8.790799   8.293079   7.097511   9.568333
    27  H    3.369690   5.501960   5.026784   3.700100   8.327408
    28  H    6.316725   7.770413   7.031204   6.060607   7.010221
    29  H    5.307182   6.335021   5.297186   4.525800   5.106278
    30  H    3.434123   3.725043   4.594168   4.481477   8.018974
    31  H    4.495913   4.302694   5.484890   5.610904   9.275585
    32  H    3.954364   3.157216   4.297704   4.709933   7.629434
    33  H    2.806001   3.408176   4.367798   4.130697   9.277758
    34  H    3.408536   2.776972   4.052339   4.367978   8.952750
    35  H    1.077059   3.262814   3.238471   2.183694   7.834807
    36  H    3.189522   1.014684   2.119093   3.188709   6.585286
    37  H    3.262718   2.165770   1.077651   2.168487   5.034208
    38  H    6.547656   5.590844   4.941571   5.593191   1.097047
    39  H    6.930091   6.508625   5.739085   6.009767   1.097141
    40  H    8.172458   7.348162   6.641670   7.183262   1.094335
    41  H    8.092208   7.681875   6.614876   6.874581   2.171359
    42  H    7.770324   6.930824   5.944541   6.517291   2.171173
    43  H    4.372353   4.264316   3.275569   3.332509   2.961563
    44  H    7.479172   7.236352   5.945654   6.087113   4.329854
    45  H    6.014056   6.324156   4.966786   4.683988   5.838406
    46  O    3.393096   4.987703   4.151413   2.991758   8.136839
    47  H    4.181255   5.917824   5.098281   3.890907   8.776820
    48  H    3.358039   4.816499   4.137159   3.123119   8.666362
    49  Mn   3.005790   4.138457   2.995277   1.965781   6.100236
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505780   0.000000
    18  C    2.647616   1.386543   0.000000
    19  N    2.555266   1.404406   2.210420   0.000000
    20  C    3.697727   2.261991   2.214855   1.364151   0.000000
    21  N    3.773571   2.287588   1.412173   2.218801   1.351869
    22  H   10.629821   9.811255   8.633287  10.385430   9.683641
    23  H    9.412840   8.566825   7.309224   9.209318   8.504056
    24  H    9.056229   8.357845   7.262496   9.039235   8.496823
    25  H   10.030238   8.935355   7.718117   9.209930   8.269862
    26  H    9.695028   8.730365   7.667489   9.032101   8.251228
    27  H    8.277026   6.997675   5.703833   7.142249   6.049656
    28  H    7.121115   6.321154   5.443509   6.760141   6.263452
    29  H    4.881163   3.870721   3.046695   4.209271   3.739404
    30  H    8.764747   8.065487   6.804261   8.903830   8.339219
    31  H   10.038804   9.383273   8.179408  10.190723   9.629200
    32  H    8.434171   7.894015   6.786738   8.789842   8.386324
    33  H    9.677943   8.700361   7.410098   9.202630   8.369160
    34  H    9.385984   8.544118   7.394525   9.091710   8.411551
    35  H    7.954325   6.754902   5.396384   7.076591   6.079411
    36  H    6.926295   6.206272   5.267858   6.807885   6.375706
    37  H    4.907377   3.918724   3.066625   4.303462   3.846291
    38  H    2.196958   2.836771   3.064076   4.171504   4.916243
    39  H    2.197450   2.836838   3.044419   4.188190   4.926404
    40  H    2.172613   3.481270   4.159049   4.706780   5.743153
    41  H    1.099817   2.136057   3.324583   2.852318   4.069798
    42  H    1.099781   2.135808   3.341591   2.828274   4.057385
    43  H    3.085095   2.223000   1.077508   3.267449   3.237822
    44  H    2.838118   2.155315   3.193244   1.015100   2.118943
    45  H    4.669615   3.295934   3.266079   2.161600   1.079069
    46  O    7.655174   6.181436   5.098887   5.859817   4.541364
    47  H    8.253201   6.772179   5.731088   6.375292   5.039430
    48  H    8.197573   6.736470   5.668602   6.399588   5.092852
    49  Mn   5.682962   4.246867   3.079383   4.175855   3.014093
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.555837   0.000000
    23  H    7.278012   1.773566   0.000000
    24  H    7.376398   1.768989   1.777308   0.000000
    25  H    7.254444   2.497150   2.539727   3.101462   0.000000
    26  H    7.342201   2.501720   3.099280   2.555447   1.756707
    27  H    4.999689   4.784433   3.700400   4.599731   2.828455
    28  H    5.417511   4.252254   3.962976   2.928840   3.848496
    29  H    2.967540   6.353948   5.474818   5.004146   5.408966
    30  H    7.022149   6.602720   4.897716   6.194611   6.623188
    31  H    8.369037   8.067392   6.442594   7.844538   8.086335
    32  H    7.159843   8.273581   6.543070   7.675486   8.227241
    33  H    7.182470   7.637674   6.014156   7.561228   6.904601
    34  H    7.312602   9.109968   7.405907   8.808233   8.439014
    35  H    4.888315   6.232025   4.658951   5.914923   4.910315
    36  H    5.408267   9.613372   7.852917   8.833541   8.855368
    37  H    3.032772   9.437178   7.809796   8.425664   8.352440
    38  H    4.425186  10.136949   8.743329   8.584531   9.859244
    39  H    4.418894   9.233379   8.054902   7.566723   9.103858
    40  H    5.517225  10.968316   9.753199   9.298900  10.845815
    41  H    4.318267  10.857287   9.781198   9.240223  10.291394
    42  H    4.323923  11.624308  10.346867  10.078743  10.955509
    43  H    2.182576   7.996543   6.596158   6.594394   7.318317
    44  H    3.192847  11.300473  10.174009   9.937805  10.101243
    45  H    2.173504  10.120567   9.010145   9.054315   8.489950
    46  O    3.896016   7.632305   6.480158   7.242051   5.554012
    47  H    4.497669   7.452061   6.496194   7.190520   5.198934
    48  H    4.489590   8.234172   7.018657   7.943694   6.163803
    49  Mn   2.011306   7.413467   6.104615   6.572508   5.795038
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909996   0.000000
    28  H    2.776952   4.219630   0.000000
    29  H    4.927542   4.248522   2.562806   0.000000
    30  H    7.625632   5.400591   7.316873   7.109961   0.000000
    31  H    9.234445   6.815940   9.077150   8.788644   1.773689
    32  H    9.147187   6.661949   8.462087   7.810045   1.777337
    33  H    8.272579   5.134204   8.329478   7.853099   2.537348
    34  H    9.679759   6.429896   9.343837   8.486361   3.099155
    35  H    6.097308   2.514684   5.925990   5.292738   3.583902
    36  H    9.724256   6.504057   8.631612   7.151466   4.052982
    37  H    8.919069   5.800243   7.389368   5.374224   5.514101
    38  H    9.718650   8.137376   7.320602   5.420092   7.287624
    39  H    8.678246   7.777039   6.090243   4.425988   7.641438
    40  H   10.442479   9.381047   7.833551   6.057397   8.821723
    41  H    9.778965   8.728146   7.106952   4.968254   9.594187
    42  H   10.700189   9.045366   8.171727   5.859492   9.317193
    43  H    7.312093   5.438832   5.134557   3.061349   5.917603
    44  H    9.855873   8.066599   7.547148   5.032040   9.896141
    45  H    8.523211   6.222403   6.747055   4.337155   8.992647
    46  O    6.403825   2.870366   6.025695   4.798574   6.667805
    47  H    6.019550   2.808880   5.914703   4.960320   7.296258
    48  H    7.176066   3.458719   6.929208   5.697292   6.683363
    49  Mn   6.269562   3.217462   5.055100   3.250507   6.051918
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769688   0.000000
    33  H    2.498604   3.100279   0.000000
    34  H    2.502039   2.556160   1.756779   0.000000
    35  H    4.727973   4.517171   2.851722   3.942869   0.000000
    36  H    4.305303   3.026574   3.835436   2.737483   4.219870
    37  H    6.373926   5.032825   5.404794   4.913602   4.248907
    38  H    8.424170   6.731134   8.512581   8.052482   7.326813
    39  H    9.029153   7.469132   9.059801   8.923176   7.501574
    40  H   10.019140   8.339845  10.196907   9.794535   8.874907
    41  H   10.948116   9.376160  10.562685  10.370564   8.680885
    42  H   10.460044   8.806098  10.102165   9.640429   8.531055
    43  H    7.339322   5.927562   6.798623   6.809522   4.964206
    44  H   11.152950   9.723718  10.160185   9.992065   8.049662
    45  H   10.238059   9.095384   8.763485   8.861723   6.400780
    46  O    7.785786   7.342074   5.692671   6.450400   3.152336
    47  H    8.457426   8.118918   6.331242   7.243809   3.749175
    48  H    7.604245   7.254155   5.363387   6.038937   3.186807
    49  Mn   7.380280   6.528947   5.787185   6.272964   3.192545
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562319   0.000000
    38  H    5.636184   4.327289   0.000000
    39  H    6.771040   5.297748   1.783177   0.000000
    40  H    7.401676   5.994357   1.767845   1.767291   0.000000
    41  H    7.970527   5.892018   3.093526   2.536985   2.487982
    42  H    7.044023   5.048598   2.535629   3.093782   2.488685
    43  H    4.797775   3.021814   2.762447   2.718580   4.044751
    44  H    7.640602   5.134368   4.728121   4.755535   4.991553
    45  H    6.963593   4.460841   5.971763   5.987676   6.766803
    46  O    5.941132   4.638945   7.898402   7.927573   9.229090
    47  H    6.885404   5.579509   8.623925   8.498363   9.865211
    48  H    5.715394   4.670192   8.329134   8.536097   9.753222
    49  Mn   5.062139   3.272138   5.900878   5.887985   7.193246
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759693   0.000000
    43  H    3.815246   3.845222   0.000000
    44  H    2.899127   2.855281   4.226103   0.000000
    45  H    4.949845   4.930668   4.251294   2.554667   0.000000
    46  O    8.186747   8.157932   5.299211   6.650575   4.345958
    47  H    8.687775   8.808124   5.958689   7.119581   4.736051
    48  H    8.807256   8.608527   5.849989   7.165146   4.852997
    49  Mn   6.246823   6.257868   3.273181   5.091386   3.268780
                   46         47         48         49
    46  O    0.000000
    47  H    0.977974   0.000000
    48  H    0.978023   1.615360   0.000000
    49  Mn   2.044456   2.725344   2.710623   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351333   -2.776920   -2.117720
      2          6           0        3.895912   -3.269978   -0.716383
      3          6           0        2.550004   -2.734181   -0.315478
      4          6           0        2.181968   -1.706365    0.535552
      5          7           0        1.339390   -3.208759   -0.844604
      6          6           0        0.301149   -2.488730   -0.330599
      7          7           0        0.780255   -1.556311    0.519975
      8          6           0        2.888801    4.064081   -2.036715
      9          6           0        2.675116    4.154790   -0.500485
     10          6           0        1.566004    3.265040   -0.012978
     11          6           0        1.579542    1.993291    0.533440
     12          7           0        0.205435    3.595574   -0.112859
     13          6           0       -0.553100    2.560613    0.350929
     14          7           0        0.257589    1.558818    0.754929
     15          6           0       -4.262740    0.046899   -3.093005
     16          6           0       -4.901080   -0.401991   -1.762194
     17          6           0       -3.922750   -0.455591   -0.618791
     18          6           0       -2.560025   -0.212060   -0.540204
     19          7           0       -4.299950   -0.801765    0.688970
     20          6           0       -3.207080   -0.765062    1.504567
     21          7           0       -2.118894   -0.406252    0.787171
     22          1           0        5.341731   -3.183088   -2.348207
     23          1           0        4.416051   -1.683153   -2.151107
     24          1           0        3.665943   -3.104829   -2.909394
     25          1           0        4.629986   -2.958409    0.034795
     26          1           0        3.881345   -4.368266   -0.698593
     27          1           0        2.822971   -1.080476    1.133986
     28          1           0        1.251418   -3.978084   -1.500281
     29          1           0       -0.736009   -2.652193   -0.572856
     30          1           0        3.138216    3.041090   -2.341600
     31          1           0        3.714605    4.718501   -2.335004
     32          1           0        1.996611    4.380184   -2.591586
     33          1           0        3.600335    3.868949    0.011957
     34          1           0        2.472310    5.196241   -0.216357
     35          1           0        2.433471    1.374296    0.751859
     36          1           0       -0.156549    4.474969   -0.466718
     37          1           0       -1.630203    2.559783    0.385272
     38          1           0       -3.841495    1.057012   -3.017270
     39          1           0       -3.470893   -0.641693   -3.413221
     40          1           0       -5.022171    0.064192   -3.880745
     41          1           0       -5.357467   -1.394059   -1.892999
     42          1           0       -5.721624    0.282643   -1.502384
     43          1           0       -1.885592    0.083051   -1.327016
     44          1           0       -5.242098   -1.040176    0.982135
     45          1           0       -3.233249   -0.990106    2.559584
     46          8           0        0.987590   -0.120252    3.121031
     47          1           0        1.397703   -0.898901    3.547583
     48          1           0        1.192393    0.702178    3.609081
     49         25           0       -0.248142   -0.191192    1.493845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066335      0.1614086      0.1235715
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    90 alpha electrons       89 beta electrons
       nuclear repulsion energy      2128.1442738545 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Mn_Minus_Glu_re.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000040   -0.000002    0.000009 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1094.35850538     A.U. after   17 cycles
            NFock= 17  Conv=0.88D-08     -V/T= 2.0510
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9866 S= 0.6120
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9866,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000129    0.000000239   -0.000000703
      3        6           0.000000296   -0.000001460    0.000001239
      4        6           0.000002311   -0.000001038    0.000000004
      5        7          -0.000001904    0.000000133   -0.000000370
      6        6           0.000001995   -0.000000484   -0.000002867
      7        7          -0.000004610    0.000004516    0.000003083
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000049   -0.000000341   -0.000000487
     10        6          -0.000000968   -0.000000228    0.000001076
     11        6           0.000001127    0.000001053   -0.000001947
     12        7           0.000000533   -0.000000921   -0.000000450
     13        6           0.000001102   -0.000000338    0.000001374
     14        7          -0.000001458    0.000000147    0.000001515
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000597   -0.000000315    0.000000085
     17        6          -0.000002739    0.000000047    0.000002497
     18        6           0.000001383    0.000002363   -0.000000083
     19        7           0.000000026   -0.000001513   -0.000000575
     20        6          -0.000000442    0.000001614    0.000000319
     21        7           0.000003399    0.000000102   -0.000003218
     22        1          -0.000000058   -0.000000046    0.000000056
     23        1           0.000000065   -0.000000107   -0.000000114
     24        1           0.000000068   -0.000000072   -0.000000031
     25        1          -0.000000050    0.000000059    0.000000029
     26        1          -0.000000225    0.000000038    0.000000099
     27        1          -0.000000525   -0.000000068    0.000000705
     28        1           0.000000130    0.000000095   -0.000000091
     29        1           0.000000037    0.000000405    0.000000302
     30        1           0.000000039    0.000000168   -0.000000011
     31        1          -0.000000083    0.000000100    0.000000139
     32        1          -0.000000063    0.000000072    0.000000019
     33        1          -0.000000069   -0.000000066    0.000000016
     34        1          -0.000000171   -0.000000063   -0.000000136
     35        1          -0.000000459    0.000000116    0.000000751
     36        1           0.000000078   -0.000000029   -0.000000300
     37        1           0.000000033   -0.000000146   -0.000000245
     38        1          -0.000000006    0.000000051    0.000000113
     39        1          -0.000000052    0.000000099   -0.000000155
     40        1           0.000000047    0.000000172    0.000000084
     41        1           0.000000374    0.000000229   -0.000000371
     42        1          -0.000000335    0.000000628    0.000000113
     43        1          -0.000000022   -0.000000403    0.000000132
     44        1          -0.000000228   -0.000000162    0.000000132
     45        1          -0.000000094   -0.000000076   -0.000000122
     46        8           0.000004568   -0.000002102    0.000004292
     47        1          -0.000000870    0.000000737   -0.000001230
     48        1          -0.000000949    0.000000697   -0.000001212
     49       25          -0.000001936   -0.000003158   -0.000003556
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004610 RMS     0.000001235

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000003127 RMS     0.000000627
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29
 DE=  2.51D-09 DEPred=-3.05D-09 R=-8.24D-01
 Trust test=-8.24D-01 RLast= 2.07D-03 DXMaxT set to 8.92D-02
 ITU= -1  0 -1 -1 -1  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00039   0.00090   0.00201   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00416   0.00668   0.00897   0.01181
     Eigenvalues ---    0.01243   0.01443   0.01483   0.01598   0.01758
     Eigenvalues ---    0.01873   0.01904   0.01914   0.01951   0.01998
     Eigenvalues ---    0.02034   0.02121   0.02257   0.02279   0.02339
     Eigenvalues ---    0.02811   0.02959   0.03489   0.03994   0.04018
     Eigenvalues ---    0.04112   0.04432   0.04585   0.04756   0.04814
     Eigenvalues ---    0.05023   0.05301   0.05325   0.05336   0.05347
     Eigenvalues ---    0.05355   0.05391   0.05558   0.05563   0.05568
     Eigenvalues ---    0.07871   0.09446   0.09470   0.09509   0.09893
     Eigenvalues ---    0.10352   0.12817   0.12883   0.12977   0.13008
     Eigenvalues ---    0.14351   0.15560   0.15849   0.15897   0.15978
     Eigenvalues ---    0.15992   0.15996   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16007   0.16012   0.16015   0.16018   0.16075
     Eigenvalues ---    0.16161   0.16283   0.17415   0.19213   0.22055
     Eigenvalues ---    0.22177   0.22694   0.22860   0.22910   0.23533
     Eigenvalues ---    0.23574   0.24336   0.24516   0.24885   0.25562
     Eigenvalues ---    0.27247   0.27332   0.27606   0.28189   0.31786
     Eigenvalues ---    0.31921   0.32039   0.33738   0.33749   0.33871
     Eigenvalues ---    0.33879   0.33965   0.33973   0.33978   0.33992
     Eigenvalues ---    0.34072   0.34123   0.34193   0.34200   0.34250
     Eigenvalues ---    0.34272   0.34332   0.36164   0.36228   0.36340
     Eigenvalues ---    0.36349   0.36385   0.36471   0.38834   0.39580
     Eigenvalues ---    0.40012   0.42733   0.42869   0.43187   0.45048
     Eigenvalues ---    0.45122   0.45147   0.45156   0.45321   0.46585
     Eigenvalues ---    0.50300   0.50616   0.51556   0.51720   0.53327
     Eigenvalues ---    0.53563   0.53736   0.573981000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.89022601D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21705   -0.01706   -0.41639    0.16966    0.04674
 Iteration  1 RMS(Cart)=  0.00011431 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.45703   0.00000   0.00000   0.00000   0.00000  -8.45703
    Y1       -5.49427   0.00000   0.00000   0.00000   0.00000  -5.49427
    Z1        3.28790   0.00000   0.00000   0.00000   0.00000   3.28790
    X8       -5.91711   0.00000   0.00000   0.00000   0.00000  -5.91711
    Y8        7.47295   0.00000   0.00000   0.00000   0.00000   7.47295
    Z8        3.71832   0.00000   0.00000   0.00000   0.00000   3.71832
   X15        7.64552   0.00000   0.00000   0.00000   0.00000   7.64552
   Y15        0.03137   0.00000   0.00000   0.00000   0.00000   0.03137
   Z15        5.93903   0.00000   0.00000   0.00000   0.00000   5.93903
    R1        2.93623   0.00000   0.00000   0.00000   0.00000   2.93624
    R2        2.06922   0.00000   0.00000   0.00000   0.00000   2.06922
    R3        2.07150   0.00000   0.00000   0.00000   0.00000   2.07149
    R4        2.07357   0.00000   0.00000   0.00000   0.00000   2.07357
    R5        2.84042   0.00000   0.00000   0.00000   0.00000   2.84042
    R6        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
    R7        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
    R8        2.61583   0.00000   0.00000   0.00000   0.00000   2.61583
    R9        2.65289   0.00000   0.00000   0.00000   0.00000   2.65289
   R10        2.66415   0.00000   0.00000   0.00000   0.00000   2.66415
   R11        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R12        2.57765   0.00000   0.00000   0.00000   0.00000   2.57765
   R13        1.91741   0.00000   0.00000   0.00000   0.00000   1.91741
   R14        2.55108   0.00000   0.00000   0.00000   0.00000   2.55108
   R15        2.03627   0.00000   0.00000   0.00000   0.00000   2.03627
   R16        3.71733   0.00000  -0.00001   0.00000  -0.00001   3.71732
   R17        2.93601   0.00000   0.00000   0.00000   0.00000   2.93601
   R18        2.07153   0.00000   0.00000   0.00000   0.00000   2.07153
   R19        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
   R20        2.07337   0.00000   0.00000   0.00000   0.00000   2.07337
   R21        2.84054   0.00000   0.00000   0.00000   0.00000   2.84053
   R22        2.07038   0.00000   0.00000   0.00000   0.00000   2.07038
   R23        2.07567   0.00000   0.00000   0.00000   0.00000   2.07567
   R24        2.61582   0.00000   0.00000   0.00000   0.00000   2.61582
   R25        2.65261   0.00000   0.00000   0.00000   0.00000   2.65262
   R26        2.66269   0.00000   0.00001   0.00000   0.00000   2.66270
   R27        2.03535   0.00000   0.00000   0.00000   0.00000   2.03535
   R28        2.57836   0.00000   0.00000   0.00000   0.00000   2.57836
   R29        1.91747   0.00000   0.00000   0.00000   0.00000   1.91747
   R30        2.55220   0.00000   0.00000   0.00000   0.00000   2.55220
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.71479   0.00000   0.00000   0.00000   0.00000   3.71479
   R33        2.91535   0.00000   0.00000   0.00000   0.00000   2.91535
   R34        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R35        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84551   0.00000   0.00000   0.00000   0.00000   2.84551
   R38        2.07835   0.00000   0.00000   0.00000   0.00000   2.07835
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62019   0.00000   0.00000   0.00000   0.00000   2.62019
   R41        2.65394   0.00000  -0.00001   0.00000   0.00000   2.65394
   R42        2.66862   0.00000   0.00000   0.00000   0.00000   2.66862
   R43        2.03620   0.00000   0.00000   0.00000   0.00000   2.03619
   R44        2.57787   0.00000   0.00000   0.00000   0.00000   2.57787
   R45        1.91826   0.00000   0.00000   0.00000   0.00000   1.91826
   R46        2.55466   0.00000   0.00000   0.00000   0.00000   2.55466
   R47        2.03914   0.00000   0.00000   0.00000   0.00000   2.03914
   R48        3.80082   0.00000   0.00001   0.00001   0.00001   3.80083
   R49        1.84810   0.00000   0.00000   0.00000   0.00000   1.84810
   R50        1.84820   0.00000  -0.00001   0.00000   0.00000   1.84819
   R51        3.86346   0.00000  -0.00004   0.00000  -0.00004   3.86342
    A1        1.91478   0.00000   0.00000   0.00000   0.00000   1.91478
    A2        1.94056   0.00000   0.00000   0.00000   0.00000   1.94056
    A3        1.95281   0.00000   0.00000   0.00000   0.00000   1.95281
    A4        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
    A5        1.87785   0.00000   0.00000   0.00000   0.00000   1.87785
    A6        1.88923   0.00000   0.00000   0.00000   0.00000   1.88923
    A7        1.97131   0.00000   0.00000   0.00000   0.00000   1.97130
    A8        1.90896   0.00000   0.00000   0.00000   0.00000   1.90895
    A9        1.91320   0.00000   0.00000   0.00000   0.00000   1.91320
   A10        1.89202   0.00000   0.00000   0.00000   0.00000   1.89202
   A11        1.91792   0.00000   0.00000   0.00000   0.00000   1.91792
   A12        1.85680   0.00000   0.00000   0.00000   0.00000   1.85680
   A13        2.30062   0.00000   0.00001  -0.00001   0.00000   2.30062
   A14        2.15453   0.00000  -0.00001   0.00001   0.00000   2.15453
   A15        1.82705   0.00000   0.00000   0.00000   0.00000   1.82705
   A16        1.91409   0.00000   0.00000   0.00000   0.00000   1.91409
   A17        2.23275   0.00000   0.00000   0.00000  -0.00001   2.23275
   A18        2.13632   0.00000   0.00000   0.00000   0.00000   2.13632
   A19        1.91336   0.00000   0.00000   0.00000   0.00000   1.91336
   A20        2.18297   0.00000   0.00000   0.00000   0.00000   2.18297
   A21        2.18677   0.00000   0.00000   0.00000   0.00000   2.18677
   A22        1.90910   0.00000   0.00000   0.00000   0.00000   1.90910
   A23        2.17466   0.00000   0.00000   0.00000   0.00000   2.17466
   A24        2.19942   0.00000   0.00000   0.00000   0.00000   2.19942
   A25        1.86117   0.00000   0.00000   0.00000   0.00000   1.86117
   A26        2.19961   0.00000   0.00001   0.00001   0.00002   2.19962
   A27        2.22145   0.00000  -0.00001   0.00000  -0.00002   2.22144
   A28        1.93990   0.00000   0.00000   0.00000   0.00000   1.93990
   A29        1.91576   0.00000   0.00000   0.00000   0.00000   1.91576
   A30        1.95130   0.00000   0.00000   0.00000   0.00000   1.95130
   A31        1.88636   0.00000   0.00000   0.00000   0.00000   1.88636
   A32        1.88938   0.00000   0.00000   0.00000   0.00000   1.88938
   A33        1.87894   0.00000   0.00000   0.00000   0.00000   1.87893
   A34        1.96883   0.00000  -0.00001   0.00000   0.00000   1.96883
   A35        1.90826   0.00000   0.00000   0.00000   0.00000   1.90826
   A36        1.91402   0.00000   0.00000   0.00000   0.00000   1.91402
   A37        1.89334   0.00000   0.00000  -0.00001   0.00000   1.89334
   A38        1.91889   0.00000   0.00000   0.00000   0.00000   1.91889
   A39        1.85700   0.00000   0.00000   0.00000   0.00000   1.85700
   A40        2.29780   0.00000   0.00001  -0.00001   0.00000   2.29780
   A41        2.15643   0.00000  -0.00001   0.00001   0.00000   2.15643
   A42        1.82751   0.00000   0.00000   0.00000   0.00000   1.82751
   A43        1.91364   0.00000   0.00000   0.00000   0.00000   1.91364
   A44        2.23421   0.00000  -0.00001   0.00000  -0.00001   2.23421
   A45        2.13500   0.00000   0.00000   0.00000   0.00000   2.13501
   A46        1.91352   0.00000   0.00000   0.00000   0.00000   1.91353
   A47        2.18300   0.00000   0.00000   0.00000   0.00000   2.18300
   A48        2.18660   0.00000   0.00000   0.00000   0.00000   2.18660
   A49        1.90776   0.00000   0.00000   0.00000   0.00000   1.90776
   A50        2.17375   0.00000   0.00000   0.00000   0.00000   2.17375
   A51        2.20167   0.00000   0.00000   0.00000   0.00000   2.20167
   A52        1.86233   0.00000   0.00000   0.00000   0.00000   1.86233
   A53        2.18335   0.00000  -0.00001   0.00000  -0.00001   2.18334
   A54        2.23744   0.00000   0.00001   0.00000   0.00001   2.23745
   A55        1.94684   0.00000   0.00000   0.00000   0.00000   1.94684
   A56        1.94742   0.00000   0.00000   0.00000   0.00000   1.94742
   A57        1.91602   0.00000   0.00000   0.00000   0.00000   1.91602
   A58        1.89748   0.00000   0.00000   0.00000   0.00000   1.89748
   A59        1.87718   0.00000   0.00000   0.00000   0.00000   1.87718
   A60        1.87621   0.00000   0.00000   0.00000   0.00000   1.87621
   A61        1.97856   0.00000   0.00000   0.00000   0.00000   1.97856
   A62        1.90876   0.00000   0.00000   0.00000   0.00000   1.90876
   A63        1.90855   0.00000   0.00000   0.00000   0.00000   1.90854
   A64        1.90478   0.00000   0.00000   0.00000   0.00000   1.90479
   A65        1.90448   0.00000   0.00000   0.00000   0.00000   1.90448
   A66        1.85461   0.00000   0.00000   0.00000   0.00000   1.85461
   A67        2.31222   0.00000  -0.00001   0.00001   0.00000   2.31222
   A68        2.14285   0.00000   0.00001  -0.00001   0.00000   2.14285
   A69        1.82811   0.00000   0.00000   0.00000   0.00000   1.82811
   A70        1.91361   0.00000   0.00000   0.00000   0.00000   1.91361
   A71        2.24194   0.00000   0.00000   0.00000   0.00000   2.24194
   A72        2.12764   0.00000   0.00000   0.00000   0.00000   2.12764
   A73        1.91233   0.00000   0.00000   0.00000   0.00000   1.91233
   A74        2.18475   0.00000   0.00000   0.00000   0.00000   2.18475
   A75        2.18610   0.00000   0.00000   0.00000   0.00000   2.18610
   A76        1.91212   0.00000   0.00000   0.00000   0.00000   1.91212
   A77        2.16459   0.00000   0.00000   0.00000   0.00000   2.16459
   A78        2.20647   0.00000   0.00000   0.00000   0.00000   2.20647
   A79        1.85861   0.00000   0.00000   0.00000   0.00000   1.85861
   A80        2.22194   0.00000   0.00000  -0.00001   0.00000   2.22194
   A81        2.20263   0.00000   0.00000   0.00001   0.00000   2.20263
   A82        1.94342   0.00000  -0.00001   0.00000  -0.00001   1.94341
   A83        2.18094   0.00000   0.00001   0.00001   0.00002   2.18095
   A84        2.15666   0.00000   0.00000  -0.00001   0.00000   2.15666
   A85        1.87256   0.00000   0.00000  -0.00002  -0.00002   1.87254
   A86        1.81122   0.00000   0.00003   0.00001   0.00004   1.81126
   A87        1.67309   0.00000   0.00002   0.00000   0.00002   1.67311
   A88        1.77461   0.00000  -0.00002   0.00000  -0.00002   1.77459
   A89        1.68382   0.00000   0.00000   0.00001   0.00001   1.68383
   A90        2.57838   0.00000  -0.00002  -0.00001  -0.00003   2.57834
    D1        3.12432   0.00000   0.00000   0.00000   0.00000   3.12432
    D2        1.01561   0.00000   0.00000   0.00000   0.00000   1.01561
    D3       -1.01393   0.00000   0.00000   0.00000   0.00000  -1.01393
    D4        1.03873   0.00000   0.00000   0.00000   0.00000   1.03873
    D5       -1.06998   0.00000   0.00000   0.00000   0.00000  -1.06998
    D6       -3.09952   0.00000   0.00000   0.00000   0.00000  -3.09952
    D7       -1.07608   0.00000   0.00000   0.00000   0.00000  -1.07608
    D8        3.09840   0.00000   0.00000   0.00000   0.00000   3.09840
    D9        1.06885   0.00000   0.00000   0.00000   0.00000   1.06885
   D10       -1.77152   0.00000   0.00004   0.00007   0.00011  -1.77141
   D11        1.31450   0.00000   0.00002   0.00007   0.00009   1.31460
   D12        0.34679   0.00000   0.00004   0.00007   0.00011   0.34690
   D13       -2.85037   0.00000   0.00003   0.00007   0.00009  -2.85028
   D14        2.36936   0.00000   0.00004   0.00007   0.00011   2.36947
   D15       -0.82780   0.00000   0.00003   0.00007   0.00010  -0.82771
   D16        3.08977   0.00000  -0.00001   0.00000  -0.00001   3.08976
   D17       -0.04337   0.00000  -0.00001   0.00000  -0.00001  -0.04338
   D18       -0.00390   0.00000   0.00001   0.00000   0.00001  -0.00389
   D19       -3.13703   0.00000   0.00000   0.00000   0.00000  -3.13703
   D20       -3.09573   0.00000   0.00001   0.00000   0.00001  -3.09572
   D21        0.05842   0.00000   0.00001   0.00001   0.00001   0.05843
   D22        0.00305   0.00000  -0.00001   0.00000  -0.00001   0.00305
   D23       -3.12598   0.00000   0.00000   0.00000   0.00000  -3.12598
   D24        0.00338   0.00000  -0.00001   0.00000   0.00000   0.00337
   D25       -3.09396   0.00000  -0.00001  -0.00001  -0.00002  -3.09397
   D26        3.13706   0.00000   0.00000   0.00000   0.00000   3.13706
   D27        0.03973   0.00000  -0.00001  -0.00001  -0.00002   0.03972
   D28       -0.00105   0.00000   0.00000   0.00000   0.00000  -0.00105
   D29       -3.13964   0.00000   0.00000   0.00000   0.00000  -3.13964
   D30        3.12795   0.00000   0.00000   0.00000   0.00000   3.12794
   D31       -0.01064   0.00000   0.00000   0.00000  -0.00001  -0.01064
   D32       -0.00139   0.00000   0.00000  -0.00001   0.00000  -0.00139
   D33        3.09522   0.00000   0.00001   0.00001   0.00002   3.09524
   D34        3.13715   0.00000   0.00000   0.00000   0.00000   3.13715
   D35       -0.04943   0.00000   0.00001   0.00001   0.00002  -0.04941
   D36        1.12680   0.00000  -0.00003   0.00002  -0.00002   1.12678
   D37        2.99661   0.00000  -0.00004   0.00001  -0.00003   2.99657
   D38       -0.59527   0.00000  -0.00004   0.00001  -0.00003  -0.59530
   D39       -1.96149   0.00000  -0.00004   0.00000  -0.00004  -1.96153
   D40       -0.09168   0.00000  -0.00005  -0.00001  -0.00005  -0.09174
   D41        2.59963   0.00000  -0.00004  -0.00001  -0.00005   2.59958
   D42       -1.04144   0.00000  -0.00001   0.00002   0.00001  -1.04144
   D43        1.06682   0.00000  -0.00001   0.00001   0.00001   1.06683
   D44        3.09668   0.00000  -0.00001   0.00001   0.00001   3.09669
   D45       -3.12731   0.00000  -0.00001   0.00002   0.00001  -3.12730
   D46       -1.01904   0.00000  -0.00001   0.00001   0.00001  -1.01904
   D47        1.01082   0.00000  -0.00001   0.00001   0.00001   1.01083
   D48        1.07204   0.00000  -0.00001   0.00002   0.00001   1.07205
   D49       -3.10288   0.00000  -0.00001   0.00001   0.00001  -3.10287
   D50       -1.07301   0.00000  -0.00001   0.00001   0.00001  -1.07301
   D51        1.68387   0.00000   0.00003   0.00011   0.00015   1.68401
   D52       -1.39079   0.00000   0.00004   0.00010   0.00014  -1.39064
   D53       -0.43289   0.00000   0.00003   0.00011   0.00015  -0.43274
   D54        2.77564   0.00000   0.00005   0.00010   0.00015   2.77579
   D55       -2.45698   0.00000   0.00003   0.00012   0.00015  -2.45683
   D56        0.75155   0.00000   0.00004   0.00010   0.00015   0.75170
   D57       -3.07952   0.00000   0.00002  -0.00001   0.00001  -3.07951
   D58        0.03469   0.00000   0.00002  -0.00002  -0.00001   0.03468
   D59        0.00441   0.00000   0.00001   0.00000   0.00001   0.00442
   D60        3.11862   0.00000   0.00000  -0.00001  -0.00001   3.11861
   D61        3.08648   0.00000  -0.00001   0.00001  -0.00001   3.08647
   D62       -0.06611   0.00000  -0.00002   0.00001  -0.00001  -0.06611
   D63       -0.00342   0.00000   0.00000   0.00000  -0.00001  -0.00343
   D64        3.12718   0.00000  -0.00001   0.00000  -0.00001   3.12717
   D65       -0.00386   0.00000  -0.00001   0.00000  -0.00001  -0.00387
   D66        3.12632   0.00000   0.00000   0.00001   0.00001   3.12632
   D67       -3.11992   0.00000  -0.00001   0.00001   0.00001  -3.11991
   D68        0.01026   0.00000   0.00000   0.00002   0.00002   0.01028
   D69        0.00113   0.00000   0.00000   0.00001   0.00000   0.00114
   D70        3.13996   0.00000   0.00000   0.00000   0.00000   3.13996
   D71       -3.12944   0.00000   0.00000   0.00000   0.00001  -3.12943
   D72        0.00939   0.00000   0.00000   0.00000   0.00000   0.00939
   D73        0.00163   0.00000   0.00001   0.00000   0.00000   0.00163
   D74       -3.12808   0.00000   0.00000  -0.00001  -0.00001  -3.12809
   D75       -3.13715   0.00000   0.00000   0.00000   0.00001  -3.13714
   D76        0.01633   0.00000  -0.00001   0.00000  -0.00001   0.01633
   D77       -0.83350   0.00000  -0.00005   0.00001  -0.00003  -0.83353
   D78       -2.72896   0.00000  -0.00007   0.00001  -0.00006  -2.72902
   D79        0.88075   0.00000  -0.00003   0.00001  -0.00001   0.88074
   D80        2.29417   0.00000  -0.00003   0.00002  -0.00002   2.29416
   D81        0.39872   0.00000  -0.00006   0.00001  -0.00005   0.39867
   D82       -2.27476   0.00000  -0.00002   0.00002   0.00000  -2.27475
   D83       -1.06359   0.00000   0.00000   0.00000  -0.00001  -1.06360
   D84        3.08983   0.00000   0.00000  -0.00001  -0.00001   3.08981
   D85        1.06564   0.00000   0.00000  -0.00001  -0.00001   1.06563
   D86        1.06248   0.00000   0.00000  -0.00001  -0.00001   1.06247
   D87       -1.06729   0.00000   0.00000  -0.00001  -0.00001  -1.06731
   D88       -3.09148   0.00000   0.00000  -0.00001  -0.00001  -3.09149
   D89        3.14062   0.00000   0.00000   0.00000   0.00000   3.14061
   D90        1.01084   0.00000   0.00000   0.00000  -0.00001   1.01084
   D91       -1.01334   0.00000   0.00000  -0.00001  -0.00001  -1.01335
   D92       -0.03220   0.00000   0.00009   0.00012   0.00021  -0.03199
   D93        3.10887   0.00000   0.00009   0.00011   0.00020   3.10907
   D94        2.09979   0.00000   0.00009   0.00012   0.00022   2.10000
   D95       -1.04233   0.00000   0.00009   0.00011   0.00020  -1.04213
   D96       -2.16369   0.00000   0.00009   0.00012   0.00022  -2.16347
   D97        0.97738   0.00000   0.00009   0.00011   0.00020   0.97758
   D98        3.14117   0.00000  -0.00001   0.00000  -0.00001   3.14116
   D99        0.00120   0.00000  -0.00003  -0.00001  -0.00004   0.00116
   D100       0.00003   0.00000  -0.00001   0.00000   0.00000   0.00003
   D101      -3.13993   0.00000  -0.00002  -0.00001  -0.00003  -3.13997
   D102       3.14139   0.00000   0.00001   0.00001   0.00002   3.14140
   D103      -0.00287   0.00000   0.00000   0.00001   0.00001  -0.00286
   D104      -0.00061   0.00000   0.00000   0.00000   0.00001  -0.00060
   D105       3.13832   0.00000   0.00000   0.00000   0.00000   3.13832
   D106       0.00055   0.00000   0.00001  -0.00001   0.00000   0.00054
   D107      -3.13780   0.00000   0.00000  -0.00001  -0.00001  -3.13781
   D108       3.14064   0.00000   0.00002   0.00000   0.00002   3.14066
   D109       0.00230   0.00000   0.00001   0.00000   0.00002   0.00231
   D110       0.00098   0.00000   0.00000  -0.00001  -0.00001   0.00097
   D111       3.14016   0.00000   0.00000   0.00000   0.00000   3.14016
   D112      -3.13794   0.00000   0.00001  -0.00001   0.00000  -3.13795
   D113       0.00124   0.00000   0.00000   0.00000   0.00000   0.00124
   D114      -0.00093   0.00000  -0.00001   0.00001   0.00001  -0.00092
   D115       3.13746   0.00000   0.00000   0.00001   0.00002   3.13748
   D116      -3.14004   0.00000   0.00000   0.00000   0.00000  -3.14004
   D117      -0.00165   0.00000   0.00001   0.00000   0.00001  -0.00164
   D118      -1.09925   0.00000  -0.00002   0.00000  -0.00003  -1.09928
   D119       0.84319   0.00000  -0.00002  -0.00002  -0.00004   0.84314
   D120       2.98803   0.00000  -0.00009  -0.00002  -0.00011   2.98791
   D121       2.04620   0.00000  -0.00004   0.00000  -0.00004   2.04617
   D122      -2.29454   0.00000  -0.00003  -0.00002  -0.00005  -2.29460
   D123      -0.14971   0.00000  -0.00011  -0.00002  -0.00012  -0.14983
   D124      -0.71738   0.00000   0.00012  -0.00005   0.00007  -0.71731
   D125      -2.60583   0.00000   0.00012  -0.00003   0.00009  -2.60574
   D126       1.51060   0.00000   0.00019  -0.00003   0.00016   1.51076
   D127       2.50126   0.00000   0.00000  -0.00002  -0.00003   2.50123
   D128       0.61281   0.00000   0.00000  -0.00001  -0.00001   0.61280
   D129      -1.55394   0.00000   0.00007  -0.00001   0.00007  -1.55387
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000716     0.001800     YES
 RMS     Displacement     0.000114     0.001200     YES
 Predicted change in Energy=-9.808585D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.4753         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.9074         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 1.7399         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -3.1312         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 3.9545         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 1.9677         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                4.0458         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.0166         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                3.1428         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5538         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.095          -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0962         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0973         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5031         -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0955         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0985         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3842         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4038         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4098         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0774         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.364          -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.0146         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.35           -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0775         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 1.9671         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5537         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0962         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0951         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.0972         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5031         -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0956         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0984         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3842         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4037         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.409          -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0771         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3644         -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.0147         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3506         -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.0777         -DE/DX =    0.0                 !
 ! R32   R(14,49)                1.9658         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5427         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.097          -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.0971         -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0943         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5058         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0998         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0998         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.3865         -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4044         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4122         -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.0775         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3642         -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0151         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3519         -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0791         -DE/DX =    0.0                 !
 ! R48   R(21,49)                2.0113         -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.978          -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.978          -DE/DX =    0.0                 !
 ! R51   R(46,49)                2.0445         -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.709          -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.1861         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.8876         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            108.0776         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.5926         -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            108.2449         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9476         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.3751         -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.6181         -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             108.4048         -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             109.8886         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.3865         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              131.8155         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.4454         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.6821         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.6691         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             127.9273         -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.4018         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.6277         -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.0752         -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.2928         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.3834         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             124.599          -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             126.0173         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.6372         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             126.0282         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             127.28           -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.1482         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.7648         -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.8012         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            108.0803         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            108.2535         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.6552         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.8057         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.3355         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.6652         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            108.4807         -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.9442         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.398          -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.6542         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.5543         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.7088         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.6434         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           128.011          -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.3267         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.6368         -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.0769         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.283          -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.3068         -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           124.5467         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.1464         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           106.7035         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           125.0966         -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           128.1962         -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.5455         -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.5791         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.7798         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.7176         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.5545         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.4987         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           113.363          -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.364          -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.3517         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           109.1361         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           109.1187         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.2615         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           132.4807         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           122.7762         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.7431         -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           109.6415         -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           128.4539         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           121.9046         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.5684         -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.1769         -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.2545         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           109.5566         -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           124.0221         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           126.4212         -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           106.4904         -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           127.3079         -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           126.2015         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           111.3495         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           124.9584         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           123.5674         -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            107.2898         -DE/DX =    0.0                 !
 ! A86   A(7,49,21)            103.7751         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)             95.8611         -DE/DX =    0.0                 !
 ! A88   A(14,49,21)           101.6779         -DE/DX =    0.0                 !
 ! A89   A(14,49,46)            96.4756         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           147.7301         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)           179.0102         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.1904         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -58.0941         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            59.5147         -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -61.3051         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -177.5897         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -61.6549         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.5253         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           61.2407         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -101.5006         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             75.3154         -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)            19.8697         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)          -163.3143         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)           135.7544         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)           -47.4296         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            177.0305         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)            -2.4846         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.2234         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)          -179.7386         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -177.3724         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             3.3471         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.175          -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.1055         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.1935         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -177.2706         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)           179.7406         -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)            2.2764         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.0604         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)          -179.8881         -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.2181         -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.6095         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.0794         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           177.3431         -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)           179.7452         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)           -2.8322         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           64.5607         -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          171.693          -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -34.1063         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -112.3852         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)           -5.253          -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          148.9477         -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -59.6704         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           61.1243         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          177.4268         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)         -179.1814         -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.3867         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           57.9158         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           61.4236         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -177.7817         -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -61.4792         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)           96.4784         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)          -79.6862         -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)         -24.8029         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)         159.0325         -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)        -140.7745         -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)          43.0609         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -176.4433         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)           1.9876         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.2528         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        178.6837         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         176.8421         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -3.7877         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.196          -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.1742         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.2211         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        179.1247         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -178.758          -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)          0.5877         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)          0.0649         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)        179.9066         -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)       -179.3037         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.538          -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)          0.0932         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -179.2256         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)       -179.7453         -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          0.9359         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)         -47.7561         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -156.3578         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)         50.4635         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         131.4465         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         22.8449         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)       -130.3339         -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -60.9391         -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.0339         -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         61.0565         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         60.8755         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -61.1514         -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -177.1289         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)        179.944          -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         57.9171         -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -58.0604         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)         -1.8449         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)        178.1251         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        120.309          -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -59.721          -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -123.9703         -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         55.9997         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)        179.9758         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.0689         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.0019         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.905          -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)        179.9882         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)         -0.1645         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.0347         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)        179.8126         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)          0.0313         -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)       -179.7825         -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.9454         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)          0.1316         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)          0.0562         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)        179.9182         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)       -179.7909         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)          0.071          -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)         -0.0531         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)        179.7634         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)       -179.9109         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)         -0.0944         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -62.9824         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         48.3111         -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)        171.2013         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)         117.2388         -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -131.4676         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)         -8.5775         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -41.1029         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)       -149.3031         -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         86.5512         -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         143.3117         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         35.1115         -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -89.0342         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475266   -2.907442    1.739879
      2          6           0       -3.959686   -3.339884    0.339369
      3          6           0       -2.609486   -2.767649    0.009559
      4          6           0       -2.228320   -1.702659   -0.788324
      5          7           0       -1.411134   -3.242188    0.565933
      6          6           0       -0.367394   -2.486589    0.118427
      7          7           0       -0.830998   -1.530639   -0.714432
      8          6           0       -3.131202    3.954517    1.967651
      9          6           0       -2.862422    4.106524    0.444975
     10          6           0       -1.720557    3.253847   -0.033077
     11          6           0       -1.691504    2.003550   -0.626386
     12          7           0       -0.370637    3.602350    0.130143
     13          6           0        0.422619    2.598018   -0.342805
     14          7           0       -0.354826    1.599182   -0.813901
     15          6           0        4.045836    0.016600    3.142800
     16          6           0        4.740794   -0.371411    1.821241
     17          6           0        3.806554   -0.397687    0.640615
     18          6           0        2.443604   -0.173446    0.519859
     19          7           0        4.237933   -0.688162   -0.663951
     20          6           0        3.175528   -0.638423   -1.518195
     21          7           0        2.055393   -0.324569   -0.829469
     22          1           0       -5.466226   -3.337981    1.917700
     23          1           0       -4.560389   -1.816902    1.811330
     24          1           0       -3.813995   -3.253833    2.544097
     25          1           0       -4.670813   -3.012135   -0.426847
     26          1           0       -3.925169   -4.436342    0.281438
     27          1           0       -2.857632   -1.065105   -1.386854
     28          1           0       -1.333986   -4.034162    1.195487
     29          1           0        0.662799   -2.642267    0.393334
     30          1           0       -3.373714    2.916857    2.224797
     31          1           0       -3.978857    4.583778    2.258692
     32          1           0       -2.265858    4.263869    2.567056
     33          1           0       -3.762870    3.825273   -0.112182
     34          1           0       -2.667574    5.161091    0.207486
     35          1           0       -2.525750    1.379495   -0.899596
     36          1           0       -0.037514    4.473520    0.529736
     37          1           0        1.500103    2.615911   -0.336578
     38          1           0        3.609994    1.021902    3.088757
     39          1           0        3.254903   -0.696296    3.407230
     40          1           0        4.775164    0.016467    3.958674
     41          1           0        5.209392   -1.360191    1.932270
     42          1           0        5.558234    0.335718    1.618068
     43          1           0        1.735424    0.080840    1.291120
     44          1           0        5.194332   -0.900077   -0.930073
     45          1           0        3.244686   -0.823079   -2.579095
     46          8           0       -0.967113   -0.001081   -3.266426
     47          1           0       -1.347406   -0.769628   -3.736687
     48          1           0       -1.168133    0.835743   -3.731017
     49         25           0        0.208593   -0.113314   -1.597617
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553788   0.000000
     3  C    2.548468   1.503087   0.000000
     4  C    3.590555   2.636253   1.384236   0.000000
     5  N    3.298349   2.560467   1.403847   2.207251   0.000000
     6  C    4.436309   3.698850   2.262261   2.213547   1.364033
     7  N    4.604337   3.764645   2.284157   1.409808   2.214789
     8  C    6.996060   7.519706   7.020956   6.357219   7.531003
     9  C    7.312575   7.527558   6.892591   5.972413   7.491625
    10  C    6.978056   6.973500   6.086905   5.039362   6.530928
    11  C    6.120979   5.884694   4.900148   3.748383   5.386836
    12  N    7.862354   7.817906   6.753063   5.695409   6.936876
    13  C    7.657476   7.411386   6.173184   5.071665   6.188414
    14  N    6.618872   6.222493   4.983049   3.796417   5.143791
    15  C    9.117422   9.122149   7.865275   7.600962   6.858460
    16  C    9.558966   9.311613   7.940451   7.559801   6.903867
    17  C    8.723290   8.310340   6.868807   6.337548   5.943150
    18  C    7.538828   7.145700   5.702982   5.086915   4.927302
    19  N    9.307171   8.674055   7.187838   6.546533   6.320413
    20  C    8.619637   7.852370   6.350907   5.555797   5.671036
    21  N    7.478121   6.829311   5.332326   4.500113   4.740934
    22  H    1.094982   2.181925   3.482420   4.525581   4.275537
    23  H    1.096188   2.201588   2.820696   3.494253   3.674271
    24  H    1.097284   2.211212   2.847999   4.003191   3.112396
    25  H    2.178050   1.095540   2.121154   2.794846   3.415266
    26  H    2.183390   1.098529   2.142307   3.390680   2.797733
    27  H    3.973336   3.060880   2.215897   1.077379   3.262732
    28  H    3.381346   2.847676   2.153458   3.189240   1.014649
    29  H    5.318196   4.675142   3.297097   3.261556   2.165847
    30  H    5.947354   6.560870   6.148571   5.633005   6.673634
    31  H    7.525554   8.152827   7.808793   7.201942   8.408590
    32  H    7.549397   8.102389   7.490067   6.845395   7.815110
    33  H    7.019052   7.182069   6.694157   5.776681   7.479272
    34  H    8.409352   8.599624   7.931422   6.949507   8.504248
    35  H    5.398636   5.085641   4.246454   3.098470   4.974947
    36  H    8.696936   8.744653   7.701957   6.684467   7.837110
    37  H    8.397865   8.107879   6.781684   5.723220   6.603571
    38  H    9.090140   9.158841   7.907217   7.519368   7.053995
    39  H    8.211256   8.273489   7.087011   6.977189   6.027142
    40  H    9.952022  10.033049   8.824957   8.633549   7.771731
    41  H    9.809362   9.514647   8.173897   7.927072   7.017133
    42  H   10.545332  10.282797   8.884245   8.400959   7.904460
    43  H    6.906799   6.711294   5.351124   4.818321   4.633491
    44  H   10.230312   9.558253   8.079004   7.467261   7.166290
    45  H    9.088220   8.170355   6.689828   5.825316   6.117184
    46  O    6.768838   5.753682   4.591662   3.259907   5.038740
    47  H    6.659320   5.481283   4.429367   3.215493   4.962878
    48  H    7.408055   6.465035   5.390161   4.028265   5.928942
    49  Mn   6.394104   5.615801   4.191667   3.019853   4.134527
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349972   0.000000
     8  C    7.248870   6.524680   0.000000
     9  C    7.056978   6.103157   1.553670   0.000000
    10  C    5.899712   4.913946   2.546325   1.503146   0.000000
    11  C    4.740186   3.638505   3.550779   2.634647   1.384233
    12  N    6.088951   5.222338   3.334843   2.561699   1.403701
    13  C    5.166245   4.330760   4.450611   3.699687   2.262575
    14  N    4.190813   3.167399   4.581801   3.762921   2.283161
    15  C    5.906724   6.407473   8.270311   8.469343   7.336024
    16  C    5.785079   6.230435   8.983507   8.930560   7.637410
    17  C    4.696598   4.962522   8.296696   8.049934   6.658567
    18  C    3.662442   3.753461   7.086229   6.817453   5.421467
    19  N    5.005546   5.138714   9.098569   8.639084   7.172241
    20  C    4.318164   4.182623   8.545237   7.926248   6.428607
    21  N    3.382711   3.130350   7.282529   6.741194   5.262803
    22  H    5.473604   5.628493   7.657373   8.023052   7.828650
    23  H    4.571172   4.513289   5.947797   6.311655   6.097457
    24  H    4.283876   4.741906   7.263525   7.712759   7.305764
    25  H    4.369547   4.125737   7.525839   7.396327   6.936973
    26  H    4.060280   4.359903   8.595359   8.610269   8.006137
    27  H    3.238483   2.185433   6.043521   5.486472   4.666798
    28  H    2.118807   3.188795   8.224671   8.316860   7.400938
    29  H    1.077546   2.166631   7.771131   7.614199   6.373881
    30  H    6.532379   5.906326   1.096209   2.201021   2.818596
    31  H    8.222742   7.492302   1.095077   2.182605   3.481500
    32  H    7.427559   6.811998   1.097180   2.209949   2.842216
    33  H    7.170917   6.135502   2.177480   1.095597   2.122223
    34  H    7.986600   7.000157   2.183794   1.098398   2.142964
    35  H    4.543289   3.372736   3.901079   3.059070   2.216391
    36  H    6.980051   6.182839   3.450779   2.849909   2.153368
    37  H    5.452529   4.771864   5.343251   4.675937   3.297230
    38  H    6.078815   6.379822   7.436453   7.641770   6.568272
    39  H    5.209837   5.863345   8.030241   8.322481   7.224578
    40  H    6.889026   7.460597   9.054448   9.349191   8.283060
    41  H    5.971544   6.596999   9.890039   9.861602   8.554304
    42  H    6.732562   7.053093   9.419353   9.300676   8.013897
    43  H    3.519765   3.633955   6.256765   6.169463   4.874963
    44  H    5.877854   6.062072  10.063718   9.584785   8.116365
    45  H    4.805310   4.537489   9.173345   8.410871   6.910656
    46  O    4.242009   2.978380   6.908372   5.851420   4.649385
    47  H    4.332469   3.159089   7.618330   6.599881   5.481270
    48  H    5.147552   3.848794   6.786399   5.568441   4.452770
    49  Mn   2.984795   1.967124   6.357092   5.604494   4.184158
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207529   0.000000
    13  C    2.214346   1.364411   0.000000
    14  N    1.409036   2.214532   1.350565   0.000000
    15  C    7.146454   6.437309   5.651625   6.125837   0.000000
    16  C    7.280506   6.691586   5.669854   6.065686   1.542737
    17  C    6.131874   5.806015   4.625190   4.839441   2.547513
    18  C    4.811684   4.725300   3.536889   3.571041   3.079462
    19  N    6.511908   6.346495   5.045665   5.133017   3.876203
    20  C    5.609220   5.768576   4.408470   4.238668   4.786582
    21  N    4.415950   4.714570   3.382944   3.083863   4.456141
    22  H    7.018038   8.793667   8.661667   7.613385  10.160384
    23  H    5.363657   7.053276   6.997299   6.020650   8.899531
    24  H    6.495922   8.043079   7.779927   6.840595   8.534115
    25  H    5.837225   7.909055   7.577858   6.327858   9.894220
    26  H    6.876453   8.790799   8.293079   7.097511   9.568333
    27  H    3.369690   5.501960   5.026784   3.700100   8.327408
    28  H    6.316725   7.770413   7.031204   6.060607   7.010221
    29  H    5.307182   6.335021   5.297186   4.525800   5.106278
    30  H    3.434123   3.725043   4.594168   4.481477   8.018974
    31  H    4.495913   4.302694   5.484890   5.610904   9.275585
    32  H    3.954364   3.157216   4.297704   4.709933   7.629434
    33  H    2.806001   3.408176   4.367798   4.130697   9.277758
    34  H    3.408536   2.776972   4.052339   4.367978   8.952750
    35  H    1.077059   3.262814   3.238471   2.183694   7.834807
    36  H    3.189522   1.014684   2.119093   3.188709   6.585286
    37  H    3.262718   2.165770   1.077651   2.168487   5.034208
    38  H    6.547656   5.590844   4.941571   5.593191   1.097047
    39  H    6.930091   6.508625   5.739085   6.009767   1.097141
    40  H    8.172458   7.348162   6.641670   7.183262   1.094335
    41  H    8.092208   7.681875   6.614876   6.874581   2.171359
    42  H    7.770324   6.930824   5.944541   6.517291   2.171173
    43  H    4.372353   4.264316   3.275569   3.332509   2.961563
    44  H    7.479172   7.236352   5.945654   6.087113   4.329854
    45  H    6.014056   6.324156   4.966786   4.683988   5.838406
    46  O    3.393096   4.987703   4.151413   2.991758   8.136839
    47  H    4.181255   5.917824   5.098281   3.890907   8.776820
    48  H    3.358039   4.816499   4.137159   3.123119   8.666362
    49  Mn   3.005790   4.138457   2.995277   1.965781   6.100236
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505780   0.000000
    18  C    2.647616   1.386543   0.000000
    19  N    2.555266   1.404406   2.210420   0.000000
    20  C    3.697727   2.261991   2.214855   1.364151   0.000000
    21  N    3.773571   2.287588   1.412173   2.218801   1.351869
    22  H   10.629821   9.811255   8.633287  10.385430   9.683641
    23  H    9.412840   8.566825   7.309224   9.209318   8.504056
    24  H    9.056229   8.357845   7.262496   9.039235   8.496823
    25  H   10.030238   8.935355   7.718117   9.209930   8.269862
    26  H    9.695028   8.730365   7.667489   9.032101   8.251228
    27  H    8.277026   6.997675   5.703833   7.142249   6.049656
    28  H    7.121115   6.321154   5.443509   6.760141   6.263452
    29  H    4.881163   3.870721   3.046695   4.209271   3.739404
    30  H    8.764747   8.065487   6.804261   8.903830   8.339219
    31  H   10.038804   9.383273   8.179408  10.190723   9.629200
    32  H    8.434171   7.894015   6.786738   8.789842   8.386324
    33  H    9.677943   8.700361   7.410098   9.202630   8.369160
    34  H    9.385984   8.544118   7.394525   9.091710   8.411551
    35  H    7.954325   6.754902   5.396384   7.076591   6.079411
    36  H    6.926295   6.206272   5.267858   6.807885   6.375706
    37  H    4.907377   3.918724   3.066625   4.303462   3.846291
    38  H    2.196958   2.836771   3.064076   4.171504   4.916243
    39  H    2.197450   2.836838   3.044419   4.188190   4.926404
    40  H    2.172613   3.481270   4.159049   4.706780   5.743153
    41  H    1.099817   2.136057   3.324583   2.852318   4.069798
    42  H    1.099781   2.135808   3.341591   2.828274   4.057385
    43  H    3.085095   2.223000   1.077508   3.267449   3.237822
    44  H    2.838118   2.155315   3.193244   1.015100   2.118943
    45  H    4.669615   3.295934   3.266079   2.161600   1.079069
    46  O    7.655174   6.181436   5.098887   5.859817   4.541364
    47  H    8.253201   6.772179   5.731088   6.375292   5.039430
    48  H    8.197573   6.736470   5.668602   6.399588   5.092852
    49  Mn   5.682962   4.246867   3.079383   4.175855   3.014093
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.555837   0.000000
    23  H    7.278012   1.773566   0.000000
    24  H    7.376398   1.768989   1.777308   0.000000
    25  H    7.254444   2.497150   2.539727   3.101462   0.000000
    26  H    7.342201   2.501720   3.099280   2.555447   1.756707
    27  H    4.999689   4.784433   3.700400   4.599731   2.828455
    28  H    5.417511   4.252254   3.962976   2.928840   3.848496
    29  H    2.967540   6.353948   5.474818   5.004146   5.408966
    30  H    7.022149   6.602720   4.897716   6.194611   6.623188
    31  H    8.369037   8.067392   6.442594   7.844538   8.086335
    32  H    7.159843   8.273581   6.543070   7.675486   8.227241
    33  H    7.182470   7.637674   6.014156   7.561228   6.904601
    34  H    7.312602   9.109968   7.405907   8.808233   8.439014
    35  H    4.888315   6.232025   4.658951   5.914923   4.910315
    36  H    5.408267   9.613372   7.852917   8.833541   8.855368
    37  H    3.032772   9.437178   7.809796   8.425664   8.352440
    38  H    4.425186  10.136949   8.743329   8.584531   9.859244
    39  H    4.418894   9.233379   8.054902   7.566723   9.103858
    40  H    5.517225  10.968316   9.753199   9.298900  10.845815
    41  H    4.318267  10.857287   9.781198   9.240223  10.291394
    42  H    4.323923  11.624308  10.346867  10.078743  10.955509
    43  H    2.182576   7.996543   6.596158   6.594394   7.318317
    44  H    3.192847  11.300473  10.174009   9.937805  10.101243
    45  H    2.173504  10.120567   9.010145   9.054315   8.489950
    46  O    3.896016   7.632305   6.480158   7.242051   5.554012
    47  H    4.497669   7.452061   6.496194   7.190520   5.198934
    48  H    4.489590   8.234172   7.018657   7.943694   6.163803
    49  Mn   2.011306   7.413467   6.104615   6.572508   5.795038
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.909996   0.000000
    28  H    2.776952   4.219630   0.000000
    29  H    4.927542   4.248522   2.562806   0.000000
    30  H    7.625632   5.400591   7.316873   7.109961   0.000000
    31  H    9.234445   6.815940   9.077150   8.788644   1.773689
    32  H    9.147187   6.661949   8.462087   7.810045   1.777337
    33  H    8.272579   5.134204   8.329478   7.853099   2.537348
    34  H    9.679759   6.429896   9.343837   8.486361   3.099155
    35  H    6.097308   2.514684   5.925990   5.292738   3.583902
    36  H    9.724256   6.504057   8.631612   7.151466   4.052982
    37  H    8.919069   5.800243   7.389368   5.374224   5.514101
    38  H    9.718650   8.137376   7.320602   5.420092   7.287624
    39  H    8.678246   7.777039   6.090243   4.425988   7.641438
    40  H   10.442479   9.381047   7.833551   6.057397   8.821723
    41  H    9.778965   8.728146   7.106952   4.968254   9.594187
    42  H   10.700189   9.045366   8.171727   5.859492   9.317193
    43  H    7.312093   5.438832   5.134557   3.061349   5.917603
    44  H    9.855873   8.066599   7.547148   5.032040   9.896141
    45  H    8.523211   6.222403   6.747055   4.337155   8.992647
    46  O    6.403825   2.870366   6.025695   4.798574   6.667805
    47  H    6.019550   2.808880   5.914703   4.960320   7.296258
    48  H    7.176066   3.458719   6.929208   5.697292   6.683363
    49  Mn   6.269562   3.217462   5.055100   3.250507   6.051918
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769688   0.000000
    33  H    2.498604   3.100279   0.000000
    34  H    2.502039   2.556160   1.756779   0.000000
    35  H    4.727973   4.517171   2.851722   3.942869   0.000000
    36  H    4.305303   3.026574   3.835436   2.737483   4.219870
    37  H    6.373926   5.032825   5.404794   4.913602   4.248907
    38  H    8.424170   6.731134   8.512581   8.052482   7.326813
    39  H    9.029153   7.469132   9.059801   8.923176   7.501574
    40  H   10.019140   8.339845  10.196907   9.794535   8.874907
    41  H   10.948116   9.376160  10.562685  10.370564   8.680885
    42  H   10.460044   8.806098  10.102165   9.640429   8.531055
    43  H    7.339322   5.927562   6.798623   6.809522   4.964206
    44  H   11.152950   9.723718  10.160185   9.992065   8.049662
    45  H   10.238059   9.095384   8.763485   8.861723   6.400780
    46  O    7.785786   7.342074   5.692671   6.450400   3.152336
    47  H    8.457426   8.118918   6.331242   7.243809   3.749175
    48  H    7.604245   7.254155   5.363387   6.038937   3.186807
    49  Mn   7.380280   6.528947   5.787185   6.272964   3.192545
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562319   0.000000
    38  H    5.636184   4.327289   0.000000
    39  H    6.771040   5.297748   1.783177   0.000000
    40  H    7.401676   5.994357   1.767845   1.767291   0.000000
    41  H    7.970527   5.892018   3.093526   2.536985   2.487982
    42  H    7.044023   5.048598   2.535629   3.093782   2.488685
    43  H    4.797775   3.021814   2.762447   2.718580   4.044751
    44  H    7.640602   5.134368   4.728121   4.755535   4.991553
    45  H    6.963593   4.460841   5.971763   5.987676   6.766803
    46  O    5.941132   4.638945   7.898402   7.927573   9.229090
    47  H    6.885404   5.579509   8.623925   8.498363   9.865211
    48  H    5.715394   4.670192   8.329134   8.536097   9.753222
    49  Mn   5.062139   3.272138   5.900878   5.887985   7.193246
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759693   0.000000
    43  H    3.815246   3.845222   0.000000
    44  H    2.899127   2.855281   4.226103   0.000000
    45  H    4.949845   4.930668   4.251294   2.554667   0.000000
    46  O    8.186747   8.157932   5.299211   6.650575   4.345958
    47  H    8.687775   8.808124   5.958689   7.119581   4.736051
    48  H    8.807256   8.608527   5.849989   7.165146   4.852997
    49  Mn   6.246823   6.257868   3.273181   5.091386   3.268780
                   46         47         48         49
    46  O    0.000000
    47  H    0.977974   0.000000
    48  H    0.978023   1.615360   0.000000
    49  Mn   2.044456   2.725344   2.710623   0.000000
 Stoichiometry    C15H26MnN6O(2+,2)
 Framework group  C1[X(C15H26MnN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.351333   -2.776920   -2.117720
      2          6           0        3.895912   -3.269978   -0.716383
      3          6           0        2.550004   -2.734181   -0.315478
      4          6           0        2.181968   -1.706365    0.535552
      5          7           0        1.339390   -3.208759   -0.844604
      6          6           0        0.301149   -2.488730   -0.330599
      7          7           0        0.780255   -1.556311    0.519975
      8          6           0        2.888801    4.064081   -2.036715
      9          6           0        2.675116    4.154790   -0.500485
     10          6           0        1.566004    3.265040   -0.012978
     11          6           0        1.579542    1.993291    0.533440
     12          7           0        0.205435    3.595574   -0.112859
     13          6           0       -0.553100    2.560613    0.350929
     14          7           0        0.257589    1.558818    0.754929
     15          6           0       -4.262740    0.046899   -3.093005
     16          6           0       -4.901080   -0.401991   -1.762194
     17          6           0       -3.922750   -0.455591   -0.618791
     18          6           0       -2.560025   -0.212060   -0.540204
     19          7           0       -4.299950   -0.801765    0.688970
     20          6           0       -3.207080   -0.765062    1.504567
     21          7           0       -2.118894   -0.406252    0.787171
     22          1           0        5.341731   -3.183088   -2.348207
     23          1           0        4.416051   -1.683153   -2.151107
     24          1           0        3.665943   -3.104829   -2.909394
     25          1           0        4.629986   -2.958409    0.034795
     26          1           0        3.881345   -4.368266   -0.698593
     27          1           0        2.822971   -1.080476    1.133986
     28          1           0        1.251418   -3.978084   -1.500281
     29          1           0       -0.736009   -2.652193   -0.572856
     30          1           0        3.138216    3.041090   -2.341600
     31          1           0        3.714605    4.718501   -2.335004
     32          1           0        1.996611    4.380184   -2.591586
     33          1           0        3.600335    3.868949    0.011957
     34          1           0        2.472310    5.196241   -0.216357
     35          1           0        2.433471    1.374296    0.751859
     36          1           0       -0.156549    4.474969   -0.466718
     37          1           0       -1.630203    2.559783    0.385272
     38          1           0       -3.841495    1.057012   -3.017270
     39          1           0       -3.470893   -0.641693   -3.413221
     40          1           0       -5.022171    0.064192   -3.880745
     41          1           0       -5.357467   -1.394059   -1.892999
     42          1           0       -5.721624    0.282643   -1.502384
     43          1           0       -1.885592    0.083051   -1.327016
     44          1           0       -5.242098   -1.040176    0.982135
     45          1           0       -3.233249   -0.990106    2.559584
     46          8           0        0.987590   -0.120252    3.121031
     47          1           0        1.397703   -0.898901    3.547583
     48          1           0        1.192393    0.702178    3.609081
     49         25           0       -0.248142   -0.191192    1.493845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2066335      0.1614086      0.1235715

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.44702 -14.62300 -14.62111 -14.62096 -14.59503
 Alpha  occ. eigenvalues --  -14.59357 -14.59349 -10.50109 -10.49790 -10.49775
 Alpha  occ. eigenvalues --  -10.46684 -10.46330 -10.46257 -10.44353 -10.44197
 Alpha  occ. eigenvalues --  -10.44096 -10.39784 -10.39329 -10.39305 -10.36024
 Alpha  occ. eigenvalues --  -10.35618 -10.35563  -3.39110  -2.32141  -2.31605
 Alpha  occ. eigenvalues --   -2.31061  -1.31330  -1.26524  -1.26340  -1.26313
 Alpha  occ. eigenvalues --   -1.12519  -1.12217  -1.12154  -1.01435  -1.01119
 Alpha  occ. eigenvalues --   -1.01073  -0.94484  -0.94175  -0.94111  -0.86310
 Alpha  occ. eigenvalues --   -0.86073  -0.86008  -0.85313  -0.84118  -0.84012
 Alpha  occ. eigenvalues --   -0.83838  -0.82420  -0.82208  -0.81535  -0.76914
 Alpha  occ. eigenvalues --   -0.76512  -0.76487  -0.72372  -0.69579  -0.69213
 Alpha  occ. eigenvalues --   -0.69152  -0.68258  -0.67916  -0.67568  -0.66872
 Alpha  occ. eigenvalues --   -0.66505  -0.65993  -0.64859  -0.64613  -0.64430
 Alpha  occ. eigenvalues --   -0.63636  -0.63067  -0.62756  -0.62121  -0.60753
 Alpha  occ. eigenvalues --   -0.59996  -0.59591  -0.57630  -0.57169  -0.56337
 Alpha  occ. eigenvalues --   -0.55419  -0.54808  -0.54666  -0.54485  -0.54437
 Alpha  occ. eigenvalues --   -0.53903  -0.53416  -0.53362  -0.52973  -0.48288
 Alpha  occ. eigenvalues --   -0.47082  -0.46967  -0.46462  -0.45681  -0.45550
 Alpha virt. eigenvalues --   -0.29628  -0.27641  -0.24247  -0.22823  -0.22618
 Alpha virt. eigenvalues --   -0.22458  -0.19276  -0.18790  -0.18510  -0.18241
 Alpha virt. eigenvalues --   -0.17478  -0.16465  -0.12617  -0.12160  -0.11955
 Alpha virt. eigenvalues --   -0.11371  -0.10121  -0.09637  -0.09347  -0.08157
 Alpha virt. eigenvalues --   -0.07888  -0.07406  -0.07182  -0.06212  -0.05903
 Alpha virt. eigenvalues --   -0.04671  -0.04317  -0.03974  -0.03898  -0.03164
 Alpha virt. eigenvalues --   -0.02786  -0.02215  -0.01412  -0.01003  -0.00800
 Alpha virt. eigenvalues --   -0.00520   0.00146   0.00350   0.01629   0.01936
 Alpha virt. eigenvalues --    0.02275   0.02339   0.02597   0.02691   0.02967
 Alpha virt. eigenvalues --    0.03104   0.03886   0.03929   0.04613   0.04807
 Alpha virt. eigenvalues --    0.05096   0.05195   0.05814   0.07336   0.07915
 Alpha virt. eigenvalues --    0.08045   0.08682   0.09595   0.09949   0.10550
 Alpha virt. eigenvalues --    0.10727   0.11267   0.11891   0.12346   0.12755
 Alpha virt. eigenvalues --    0.12977   0.13248   0.13692   0.14090   0.14549
 Alpha virt. eigenvalues --    0.14912   0.15581   0.15893   0.16626   0.16794
 Alpha virt. eigenvalues --    0.17526   0.17997   0.18447   0.19146   0.20204
 Alpha virt. eigenvalues --    0.20574   0.22175   0.23213   0.24089   0.24281
 Alpha virt. eigenvalues --    0.24365   0.25295   0.25471   0.25865   0.26637
 Alpha virt. eigenvalues --    0.26940   0.27313   0.27906   0.28421   0.29229
 Alpha virt. eigenvalues --    0.30006   0.30738   0.31339   0.31662   0.31840
 Alpha virt. eigenvalues --    0.33058   0.33780   0.34662   0.35354   0.37628
 Alpha virt. eigenvalues --    0.38005   0.40190   0.40591   0.42490   0.43445
 Alpha virt. eigenvalues --    0.43956   0.45476   0.45983   0.47580   0.51562
 Alpha virt. eigenvalues --    0.52492   0.54185   0.54536   0.55068   0.55842
 Alpha virt. eigenvalues --    0.56958   0.57886   0.59717   0.61650   0.63666
 Alpha virt. eigenvalues --    0.64219   0.65333   0.66179   0.67387   0.67941
 Alpha virt. eigenvalues --    0.68520   0.71913   0.72755   0.75321   0.76588
 Alpha virt. eigenvalues --    0.77612   0.79457   0.80482   0.81717   0.83403
 Alpha virt. eigenvalues --    0.85339   0.86494   0.88131   0.88718   0.89683
 Alpha virt. eigenvalues --    0.91530   0.92033   0.92835   0.93213   0.93318
 Alpha virt. eigenvalues --    0.94005   0.94329   0.95296   0.96266   0.96595
 Alpha virt. eigenvalues --    0.97233   0.97449   0.97486   0.98177   0.98749
 Alpha virt. eigenvalues --    0.99098   1.00242   1.00971   1.05945   1.07902
 Alpha virt. eigenvalues --    1.10462   1.11381   1.11841   1.22787   1.24303
 Alpha virt. eigenvalues --    1.25215   1.30260   1.31084   1.34419   1.36640
 Alpha virt. eigenvalues --    1.37864   1.39149   1.44648   1.51547   1.53292
 Alpha virt. eigenvalues --    1.55721  10.73538
  Beta  occ. eigenvalues --  -19.44657 -14.62309 -14.62106 -14.62095 -14.59486
  Beta  occ. eigenvalues --  -14.59401 -14.59388 -10.50137 -10.49772 -10.49751
  Beta  occ. eigenvalues --  -10.46679 -10.46327 -10.46256 -10.44337 -10.44183
  Beta  occ. eigenvalues --  -10.44084 -10.39783 -10.39329 -10.39305 -10.36024
  Beta  occ. eigenvalues --  -10.35618 -10.35563  -3.34184  -2.26940  -2.26630
  Beta  occ. eigenvalues --   -2.25560  -1.31238  -1.26536  -1.26334  -1.26305
  Beta  occ. eigenvalues --   -1.12514  -1.12222  -1.12166  -1.01435  -1.01105
  Beta  occ. eigenvalues --   -1.01059  -0.94484  -0.94164  -0.94101  -0.86296
  Beta  occ. eigenvalues --   -0.86062  -0.86004  -0.85305  -0.84090  -0.84000
  Beta  occ. eigenvalues --   -0.83832  -0.82413  -0.82199  -0.81540  -0.76904
  Beta  occ. eigenvalues --   -0.76499  -0.76477  -0.72269  -0.69522  -0.69209
  Beta  occ. eigenvalues --   -0.69137  -0.68277  -0.67843  -0.67529  -0.66849
  Beta  occ. eigenvalues --   -0.66465  -0.65984  -0.64823  -0.64516  -0.64421
  Beta  occ. eigenvalues --   -0.63640  -0.63013  -0.62747  -0.61688  -0.60567
  Beta  occ. eigenvalues --   -0.59608  -0.59495  -0.57402  -0.57156  -0.56315
  Beta  occ. eigenvalues --   -0.55387  -0.54735  -0.54485  -0.54434  -0.54351
  Beta  occ. eigenvalues --   -0.53808  -0.53404  -0.53275  -0.52945  -0.46873
  Beta  occ. eigenvalues --   -0.46431  -0.46098  -0.44853  -0.44198
  Beta virt. eigenvalues --   -0.28174  -0.26637  -0.26126  -0.23969  -0.22838
  Beta virt. eigenvalues --   -0.22328  -0.21898  -0.18959  -0.18780  -0.18462
  Beta virt. eigenvalues --   -0.18228  -0.17360  -0.16361  -0.12781  -0.12117
  Beta virt. eigenvalues --   -0.11940  -0.11433  -0.10074  -0.09561  -0.09313
  Beta virt. eigenvalues --   -0.08100  -0.07869  -0.07320  -0.07127  -0.06142
  Beta virt. eigenvalues --   -0.05849  -0.04655  -0.04193  -0.03907  -0.03885
  Beta virt. eigenvalues --   -0.03048  -0.02743  -0.02156  -0.01370  -0.00987
  Beta virt. eigenvalues --   -0.00707  -0.00490   0.00148   0.00395   0.01672
  Beta virt. eigenvalues --    0.01949   0.02297   0.02343   0.02646   0.02699
  Beta virt. eigenvalues --    0.02995   0.03138   0.03888   0.04022   0.04625
  Beta virt. eigenvalues --    0.04809   0.05099   0.05307   0.05838   0.07603
  Beta virt. eigenvalues --    0.07964   0.08138   0.08743   0.09624   0.09957
  Beta virt. eigenvalues --    0.10558   0.10728   0.11302   0.11935   0.12361
  Beta virt. eigenvalues --    0.12780   0.13039   0.13259   0.13730   0.14126
  Beta virt. eigenvalues --    0.14573   0.14912   0.15670   0.16184   0.16641
  Beta virt. eigenvalues --    0.16873   0.17791   0.18046   0.18489   0.19164
  Beta virt. eigenvalues --    0.20256   0.20698   0.22255   0.23219   0.24141
  Beta virt. eigenvalues --    0.24315   0.24377   0.25323   0.25510   0.26077
  Beta virt. eigenvalues --    0.26697   0.26972   0.27374   0.27937   0.28440
  Beta virt. eigenvalues --    0.29256   0.30023   0.30827   0.31392   0.31673
  Beta virt. eigenvalues --    0.31963   0.33053   0.33814   0.34870   0.35370
  Beta virt. eigenvalues --    0.37670   0.38157   0.40434   0.40702   0.42509
  Beta virt. eigenvalues --    0.43447   0.44047   0.45493   0.46189   0.47656
  Beta virt. eigenvalues --    0.51609   0.52536   0.54390   0.54744   0.55890
  Beta virt. eigenvalues --    0.56183   0.57356   0.58142   0.59840   0.61904
  Beta virt. eigenvalues --    0.63676   0.64232   0.65664   0.66307   0.67368
  Beta virt. eigenvalues --    0.67939   0.68524   0.72228   0.72748   0.75391
  Beta virt. eigenvalues --    0.76622   0.77646   0.80244   0.80602   0.81966
  Beta virt. eigenvalues --    0.83467   0.85438   0.86501   0.88146   0.88718
  Beta virt. eigenvalues --    0.89757   0.91556   0.92053   0.92903   0.93232
  Beta virt. eigenvalues --    0.93320   0.94013   0.94333   0.95314   0.96286
  Beta virt. eigenvalues --    0.96600   0.97253   0.97456   0.97495   0.98179
  Beta virt. eigenvalues --    0.98754   0.99100   1.00247   1.00974   1.05971
  Beta virt. eigenvalues --    1.07909   1.10468   1.11390   1.11847   1.22804
  Beta virt. eigenvalues --    1.24310   1.25244   1.30263   1.31090   1.34422
  Beta virt. eigenvalues --    1.36637   1.37886   1.39170   1.44670   1.51545
  Beta virt. eigenvalues --    1.53307   1.55850  10.72201
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.307749   0.326641  -0.074000  -0.011408  -0.002336   0.000598
     2  C    0.326641   5.251514   0.324310  -0.046890  -0.037737   0.001480
     3  C   -0.074000   0.324310   4.773873   0.494370   0.373169  -0.085476
     4  C   -0.011408  -0.046890   0.494370   5.402310  -0.051145  -0.201073
     5  N   -0.002336  -0.037737   0.373169  -0.051145   6.498027   0.417065
     6  C    0.000598   0.001480  -0.085476  -0.201073   0.417065   5.170953
     7  N   -0.000451   0.001182  -0.105926   0.381389  -0.087617   0.456135
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000016   0.000000   0.000000
    10  C   -0.000001   0.000000   0.000004  -0.000238  -0.000003   0.000033
    11  C    0.000006  -0.000007  -0.000242  -0.003554  -0.000071   0.000720
    12  N    0.000000   0.000000  -0.000001  -0.000015   0.000000   0.000003
    13  C    0.000000   0.000000   0.000026   0.000428   0.000001  -0.000134
    14  N    0.000001   0.000003   0.000196   0.001160  -0.000013   0.000207
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000024
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000101
    17  C    0.000000   0.000000  -0.000001   0.000006  -0.000002  -0.000293
    18  C    0.000000   0.000000  -0.000118   0.000186  -0.000114  -0.001567
    19  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000070
    20  C    0.000000   0.000000  -0.000007  -0.000018  -0.000004   0.000451
    21  N    0.000000   0.000000  -0.000045   0.000729   0.000049  -0.002985
    22  H    0.373508  -0.026960   0.005381  -0.000057   0.000049  -0.000005
    23  H    0.375826  -0.037104  -0.002843   0.002205  -0.000244  -0.000012
    24  H    0.375085  -0.035547  -0.003503   0.000401   0.002020   0.000056
    25  H   -0.035380   0.377206  -0.030521   0.000457   0.002767   0.000097
    26  H   -0.039025   0.360857  -0.016999   0.002692  -0.005601   0.000517
    27  H    0.000324  -0.001868  -0.013079   0.329628   0.001953   0.006807
    28  H    0.000268  -0.004322  -0.014979   0.008676   0.300233  -0.025675
    29  H   -0.000005  -0.000391  -0.004110   0.006454  -0.020762   0.324183
    30  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000006   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000004  -0.000001   0.000307   0.004364   0.000002  -0.000041
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000003   0.000000  -0.000004
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000007  -0.000005  -0.000004   0.000254
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000003   0.000000  -0.000079
    46  O    0.000000   0.000005   0.000103  -0.002313   0.000002   0.000679
    47  H    0.000000  -0.000001   0.000060   0.001714  -0.000004  -0.000048
    48  H    0.000000   0.000000  -0.000001  -0.000079   0.000000  -0.000007
    49  Mn   0.000257  -0.001668  -0.000274  -0.001882   0.000314  -0.019663
               7          8          9         10         11         12
     1  C   -0.000451   0.000000   0.000000  -0.000001   0.000006   0.000000
     2  C    0.001182   0.000000   0.000000   0.000000  -0.000007   0.000000
     3  C   -0.105926   0.000000   0.000000   0.000004  -0.000242  -0.000001
     4  C    0.381389   0.000000  -0.000016  -0.000238  -0.003554  -0.000015
     5  N   -0.087617   0.000000   0.000000  -0.000003  -0.000071   0.000000
     6  C    0.456135   0.000000   0.000000   0.000033   0.000720   0.000003
     7  N    6.551275   0.000001   0.000002   0.000244   0.001277  -0.000011
     8  C    0.000001   5.309910   0.327496  -0.076087  -0.012349  -0.003005
     9  C    0.000002   0.327496   5.252837   0.322340  -0.049647  -0.036715
    10  C    0.000244  -0.076087   0.322340   4.795221   0.496737   0.370906
    11  C    0.001277  -0.012349  -0.049647   0.496737   5.353838  -0.046777
    12  N   -0.000011  -0.003005  -0.036715   0.370906  -0.046777   6.496538
    13  C    0.000207   0.000643   0.002139  -0.082986  -0.203769   0.416300
    14  N   -0.013496  -0.000452   0.001026  -0.105658   0.377700  -0.088016
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    16  C   -0.000001   0.000000   0.000000   0.000000  -0.000001   0.000001
    17  C    0.000153   0.000000   0.000000   0.000001  -0.000014   0.000000
    18  C    0.001265   0.000000   0.000001  -0.000181  -0.000018  -0.000175
    19  N    0.000004   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C    0.000293   0.000000   0.000000  -0.000006  -0.000008  -0.000007
    21  N   -0.011340   0.000000   0.000000   0.000002   0.000770   0.000048
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000052   0.000000   0.000000   0.000000  -0.000004   0.000000
    24  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000178   0.000000   0.000000   0.000000   0.000001   0.000000
    26  H   -0.000179   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.014988   0.000001   0.000003   0.000109  -0.000430   0.000000
    28  H    0.004211   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.011116   0.000000   0.000000  -0.000001  -0.000011   0.000000
    30  H    0.000000   0.376143  -0.036781  -0.003371   0.002589  -0.000168
    31  H    0.000000   0.373419  -0.026923   0.005686  -0.000049   0.000039
    32  H    0.000000   0.375759  -0.036281  -0.002722   0.000474   0.001793
    33  H    0.000000  -0.035366   0.377014  -0.029615   0.000843   0.002527
    34  H    0.000000  -0.039020   0.360020  -0.016009   0.003379  -0.005508
    35  H   -0.000639   0.000231  -0.001485  -0.015204   0.336827   0.002048
    36  H    0.000000   0.000160  -0.004407  -0.014865   0.008493   0.300302
    37  H   -0.000001  -0.000004  -0.000386  -0.003918   0.006580  -0.020738
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000359   0.000000   0.000000   0.000005   0.000077  -0.000031
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000008   0.000000   0.000000   0.000000   0.000002   0.000000
    46  O   -0.005785   0.000000   0.000007  -0.000027  -0.000082   0.000005
    47  H   -0.000013   0.000000   0.000000   0.000003   0.000063   0.000000
    48  H    0.000230   0.000000  -0.000001   0.000056   0.001352  -0.000009
    49  Mn   0.156080   0.000228  -0.001851  -0.003273  -0.005430   0.000521
              13         14         15         16         17         18
     1  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000003   0.000000   0.000000   0.000000   0.000000
     3  C    0.000026   0.000196   0.000000   0.000000  -0.000001  -0.000118
     4  C    0.000428   0.001160   0.000000   0.000000   0.000006   0.000186
     5  N    0.000001  -0.000013   0.000000   0.000000  -0.000002  -0.000114
     6  C   -0.000134   0.000207  -0.000024   0.000101  -0.000293  -0.001567
     7  N    0.000207  -0.013496   0.000000  -0.000001   0.000153   0.001265
     8  C    0.000643  -0.000452   0.000000   0.000000   0.000000   0.000000
     9  C    0.002139   0.001026   0.000000   0.000000   0.000000   0.000001
    10  C   -0.082986  -0.105658   0.000000   0.000000   0.000001  -0.000181
    11  C   -0.203769   0.377700   0.000000  -0.000001  -0.000014  -0.000018
    12  N    0.416300  -0.088016  -0.000001   0.000001   0.000000  -0.000175
    13  C    5.182464   0.457723  -0.000021   0.000114   0.000123  -0.000258
    14  N    0.457723   6.556863   0.000000  -0.000001   0.000127   0.000123
    15  C   -0.000021   0.000000   5.283047   0.332306  -0.062274   0.004918
    16  C    0.000114  -0.000001   0.332306   5.218720   0.331107  -0.073926
    17  C    0.000123   0.000127  -0.062274   0.331107   4.790331   0.522988
    18  C   -0.000258   0.000123   0.004918  -0.073926   0.522988   5.411854
    19  N   -0.000109   0.000003   0.003604  -0.030178   0.359057  -0.060437
    20  C    0.000331   0.000281  -0.000421   0.001454  -0.081825  -0.201155
    21  N   -0.002364  -0.011568  -0.000521   0.004217  -0.105167   0.366738
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000036  -0.000371   0.000000   0.000000   0.000000  -0.000004
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000007
    29  H   -0.000002  -0.000010  -0.000003  -0.000013   0.000175   0.002504
    30  H   -0.000009  -0.000055   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000017   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H    0.000081   0.000172   0.000000   0.000000   0.000000   0.000000
    34  H    0.000448  -0.000178   0.000000   0.000000   0.000000   0.000000
    35  H    0.005971  -0.015580   0.000000   0.000000   0.000000  -0.000015
    36  H   -0.025428   0.004236   0.000000   0.000000   0.000000   0.000017
    37  H    0.322928  -0.011374  -0.000010  -0.000007  -0.000038   0.001683
    38  H    0.000019   0.000000   0.374262  -0.033874  -0.005983   0.004674
    39  H    0.000003   0.000000   0.373976  -0.033649  -0.006353   0.005221
    40  H    0.000000   0.000000   0.367818  -0.022451   0.003899  -0.000225
    41  H    0.000000   0.000000  -0.036035   0.367414  -0.021909   0.000026
    42  H    0.000002   0.000000  -0.036163   0.367741  -0.022226   0.000585
    43  H    0.000586  -0.000095   0.001317  -0.001259  -0.015650   0.332611
    44  H   -0.000001   0.000000   0.000090  -0.002563  -0.014484   0.008718
    45  H   -0.000065  -0.000001   0.000002  -0.000283  -0.002969   0.005023
    46  O    0.000529  -0.007021   0.000000   0.000000  -0.000004   0.000178
    47  H   -0.000010   0.000250   0.000000   0.000000   0.000000  -0.000005
    48  H   -0.000066   0.000363   0.000000   0.000000   0.000000  -0.000007
    49  Mn  -0.018193   0.161072   0.001010  -0.002544  -0.002465  -0.004100
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373508   0.375826   0.375085
     2  C    0.000000   0.000000   0.000000  -0.026960  -0.037104  -0.035547
     3  C    0.000000  -0.000007  -0.000045   0.005381  -0.002843  -0.003503
     4  C    0.000001  -0.000018   0.000729  -0.000057   0.002205   0.000401
     5  N    0.000000  -0.000004   0.000049   0.000049  -0.000244   0.002020
     6  C   -0.000070   0.000451  -0.002985  -0.000005  -0.000012   0.000056
     7  N    0.000004   0.000293  -0.011340   0.000000  -0.000052   0.000002
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000  -0.000006   0.000002   0.000000   0.000000   0.000000
    11  C    0.000001  -0.000008   0.000770   0.000000  -0.000004   0.000000
    12  N    0.000000  -0.000007   0.000048   0.000000   0.000000   0.000000
    13  C   -0.000109   0.000331  -0.002364   0.000000   0.000000   0.000000
    14  N    0.000003   0.000281  -0.011568   0.000000   0.000000   0.000000
    15  C    0.003604  -0.000421  -0.000521   0.000000   0.000000   0.000000
    16  C   -0.030178   0.001454   0.004217   0.000000   0.000000   0.000000
    17  C    0.359057  -0.081825  -0.105167   0.000000   0.000000   0.000000
    18  C   -0.060437  -0.201155   0.366738   0.000000   0.000000   0.000000
    19  N    6.500108   0.424454  -0.089286   0.000000   0.000000   0.000000
    20  C    0.424454   5.187189   0.448413   0.000000   0.000000   0.000000
    21  N   -0.089286   0.448413   6.611559   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.437212  -0.018048  -0.018190
    23  H    0.000000   0.000000   0.000000  -0.018048   0.492234  -0.021903
    24  H    0.000000   0.000000   0.000000  -0.018190  -0.021903   0.500914
    25  H    0.000000   0.000000   0.000000  -0.002170  -0.003088   0.002877
    26  H    0.000000   0.000000   0.000000  -0.002249   0.003102  -0.003061
    27  H    0.000000   0.000000   0.000005   0.000000  -0.000001   0.000002
    28  H    0.000000   0.000000   0.000000  -0.000024   0.000017   0.000332
    29  H   -0.000029   0.000007   0.001054   0.000000   0.000000   0.000001
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001  -0.000001   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000006   0.000062   0.000948   0.000000   0.000000   0.000000
    38  H    0.000006   0.000016  -0.000013   0.000000   0.000000   0.000000
    39  H    0.000009   0.000018  -0.000003   0.000000   0.000000   0.000000
    40  H   -0.000070   0.000003  -0.000004   0.000000   0.000000   0.000000
    41  H   -0.003838   0.000650  -0.000082   0.000000   0.000000   0.000000
    42  H   -0.003808   0.000703  -0.000093   0.000000   0.000000   0.000000
    43  H    0.001745   0.006457  -0.017289   0.000000   0.000000   0.000000
    44  H    0.298897  -0.025953   0.004489   0.000000   0.000000   0.000000
    45  H   -0.020472   0.323000  -0.012939   0.000000   0.000000   0.000000
    46  O    0.000000   0.000010  -0.002104   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000013   0.000034   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000010   0.000031   0.000000   0.000000   0.000000
    49  Mn  -0.000908  -0.027618   0.152910  -0.000075   0.000879   0.000228
              25         26         27         28         29         30
     1  C   -0.035380  -0.039025   0.000324   0.000268  -0.000005   0.000000
     2  C    0.377206   0.360857  -0.001868  -0.004322  -0.000391   0.000000
     3  C   -0.030521  -0.016999  -0.013079  -0.014979  -0.004110   0.000000
     4  C    0.000457   0.002692   0.329628   0.008676   0.006454  -0.000002
     5  N    0.002767  -0.005601   0.001953   0.300233  -0.020762   0.000000
     6  C    0.000097   0.000517   0.006807  -0.025675   0.324183   0.000000
     7  N    0.000178  -0.000179  -0.014988   0.004211  -0.011116   0.000000
     8  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.376143
     9  C    0.000000   0.000000   0.000003   0.000000   0.000000  -0.036781
    10  C    0.000000   0.000000   0.000109   0.000000  -0.000001  -0.003371
    11  C    0.000001   0.000000  -0.000430   0.000000  -0.000011   0.002589
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000168
    13  C    0.000000   0.000000  -0.000036   0.000000  -0.000002  -0.000009
    14  N    0.000000   0.000000  -0.000371   0.000000  -0.000010  -0.000055
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000175   0.000000
    18  C    0.000000   0.000000  -0.000004   0.000007   0.002504   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000029   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000007   0.000000
    21  N    0.000000   0.000000   0.000005   0.000000   0.001054   0.000000
    22  H   -0.002170  -0.002249   0.000000  -0.000024   0.000000   0.000000
    23  H   -0.003088   0.003102  -0.000001   0.000017   0.000000   0.000000
    24  H    0.002877  -0.003061   0.000002   0.000332   0.000001   0.000000
    25  H    0.477363  -0.023977   0.000774   0.000055   0.000001   0.000000
    26  H   -0.023977   0.491776   0.000062   0.000676  -0.000001   0.000000
    27  H    0.000774   0.000062   0.412845  -0.000053  -0.000059   0.000000
    28  H    0.000055   0.000676  -0.000053   0.358486   0.000834   0.000000
    29  H    0.000001  -0.000001  -0.000059   0.000834   0.407932   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.491538
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018124
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.021663
    33  H    0.000000   0.000000  -0.000001   0.000000   0.000000  -0.003085
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003079
    35  H    0.000001   0.000000   0.000415   0.000000   0.000000  -0.000002
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000016
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000390   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000016   0.000000
    46  O    0.000000   0.000000   0.001231   0.000000  -0.000002   0.000000
    47  H    0.000000   0.000000  -0.000168   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000040   0.000000   0.000000   0.000000
    49  Mn   0.000656   0.000594   0.000632   0.001020   0.005528   0.000866
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000307   0.000000
     4  C    0.000000   0.000000   0.000006   0.000000   0.004364   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000041   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000639   0.000000
     8  C    0.373419   0.375759  -0.035366  -0.039020   0.000231   0.000160
     9  C   -0.026923  -0.036281   0.377014   0.360020  -0.001485  -0.004407
    10  C    0.005686  -0.002722  -0.029615  -0.016009  -0.015204  -0.014865
    11  C   -0.000049   0.000474   0.000843   0.003379   0.336827   0.008493
    12  N    0.000039   0.001793   0.002527  -0.005508   0.002048   0.300302
    13  C   -0.000005   0.000017   0.000081   0.000448   0.005971  -0.025428
    14  N    0.000000   0.000001   0.000172  -0.000178  -0.015580   0.004236
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000015   0.000017
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000  -0.000001   0.000000   0.000415   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.018124  -0.021663  -0.003085   0.003079  -0.000002   0.000016
    31  H    0.438126  -0.018262  -0.002279  -0.002248   0.000001  -0.000019
    32  H   -0.018262   0.498618   0.002870  -0.003067   0.000004   0.000164
    33  H   -0.002279   0.002870   0.476198  -0.024253   0.000751   0.000053
    34  H   -0.002248  -0.003067  -0.024253   0.493693   0.000060   0.000898
    35  H    0.000001   0.000004   0.000751   0.000060   0.413770  -0.000055
    36  H   -0.000019   0.000164   0.000053   0.000898  -0.000055   0.358495
    37  H    0.000000   0.000001   0.000001  -0.000001  -0.000057   0.000893
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000003  -0.000002
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000015   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000112   0.000000
    49  Mn  -0.000088   0.000286   0.000695   0.000548   0.002516   0.000968
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000004   0.000001   0.000003   0.000000   0.000001   0.000000
     7  N   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000386   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.003918   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.006580   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.020738   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.322928   0.000019   0.000003   0.000000   0.000000   0.000002
    14  N   -0.011374   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000010   0.374262   0.373976   0.367818  -0.036035  -0.036163
    16  C   -0.000007  -0.033874  -0.033649  -0.022451   0.367414   0.367741
    17  C   -0.000038  -0.005983  -0.006353   0.003899  -0.021909  -0.022226
    18  C    0.001683   0.004674   0.005221  -0.000225   0.000026   0.000585
    19  N   -0.000006   0.000006   0.000009  -0.000070  -0.003838  -0.003808
    20  C    0.000062   0.000016   0.000018   0.000003   0.000650   0.000703
    21  N    0.000948  -0.000013  -0.000003  -0.000004  -0.000082  -0.000093
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000057   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000893   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.405177  -0.000003   0.000000   0.000000   0.000000   0.000000
    38  H   -0.000003   0.501270  -0.024184  -0.018610   0.003031  -0.003572
    39  H    0.000000  -0.024184   0.501187  -0.018840  -0.003562   0.003039
    40  H    0.000000  -0.018610  -0.018840   0.442141  -0.001665  -0.001703
    41  H    0.000000   0.003031  -0.003562  -0.001665   0.482955  -0.029765
    42  H    0.000000  -0.003572   0.003039  -0.001703  -0.029765   0.484571
    43  H   -0.000438   0.000014   0.000048   0.000004   0.000087   0.000083
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000203   0.000275
    45  H    0.000012   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.005445   0.000685   0.000651  -0.000083   0.000415   0.000401
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000005  -0.000001   0.000000
     3  C    0.000007   0.000000   0.000000   0.000103   0.000060  -0.000001
     4  C   -0.000005   0.000000   0.000003  -0.002313   0.001714  -0.000079
     5  N   -0.000004   0.000000   0.000000   0.000002  -0.000004   0.000000
     6  C    0.000254   0.000000  -0.000079   0.000679  -0.000048  -0.000007
     7  N   -0.000359   0.000000  -0.000008  -0.005785  -0.000013   0.000230
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000007   0.000000  -0.000001
    10  C    0.000005   0.000000   0.000000  -0.000027   0.000003   0.000056
    11  C    0.000077   0.000000   0.000002  -0.000082   0.000063   0.001352
    12  N   -0.000031   0.000000   0.000000   0.000005   0.000000  -0.000009
    13  C    0.000586  -0.000001  -0.000065   0.000529  -0.000010  -0.000066
    14  N   -0.000095   0.000000  -0.000001  -0.007021   0.000250   0.000363
    15  C    0.001317   0.000090   0.000002   0.000000   0.000000   0.000000
    16  C   -0.001259  -0.002563  -0.000283   0.000000   0.000000   0.000000
    17  C   -0.015650  -0.014484  -0.002969  -0.000004   0.000000   0.000000
    18  C    0.332611   0.008718   0.005023   0.000178  -0.000005  -0.000007
    19  N    0.001745   0.298897  -0.020472   0.000000   0.000000   0.000000
    20  C    0.006457  -0.025953   0.323000   0.000010  -0.000013  -0.000010
    21  N   -0.017289   0.004489  -0.012939  -0.002104   0.000034   0.000031
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.001231  -0.000168   0.000040
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000390   0.000000   0.000016  -0.000002   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000003   0.000000   0.000000  -0.000004  -0.000015  -0.000112
    36  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000438   0.000000   0.000012   0.000001   0.000000   0.000000
    38  H    0.000014   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000048   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000004  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000087   0.000203   0.000000   0.000000   0.000000   0.000000
    42  H    0.000083   0.000275   0.000000   0.000000   0.000000   0.000000
    43  H    0.395038  -0.000049  -0.000066   0.000001   0.000000   0.000000
    44  H   -0.000049   0.355236   0.000762   0.000000   0.000000   0.000000
    45  H   -0.000066   0.000762   0.413537   0.000027   0.000001   0.000001
    46  O    0.000001   0.000000   0.000027   8.135257   0.267536   0.267168
    47  H    0.000000   0.000000   0.000001   0.267536   0.298959  -0.020147
    48  H    0.000000   0.000000   0.000001   0.267168  -0.020147   0.297606
    49  Mn   0.000529   0.000649   0.009828   0.091807  -0.009771  -0.009778
              49
     1  C    0.000257
     2  C   -0.001668
     3  C   -0.000274
     4  C   -0.001882
     5  N    0.000314
     6  C   -0.019663
     7  N    0.156080
     8  C    0.000228
     9  C   -0.001851
    10  C   -0.003273
    11  C   -0.005430
    12  N    0.000521
    13  C   -0.018193
    14  N    0.161072
    15  C    0.001010
    16  C   -0.002544
    17  C   -0.002465
    18  C   -0.004100
    19  N   -0.000908
    20  C   -0.027618
    21  N    0.152910
    22  H   -0.000075
    23  H    0.000879
    24  H    0.000228
    25  H    0.000656
    26  H    0.000594
    27  H    0.000632
    28  H    0.001020
    29  H    0.005528
    30  H    0.000866
    31  H   -0.000088
    32  H    0.000286
    33  H    0.000695
    34  H    0.000548
    35  H    0.002516
    36  H    0.000968
    37  H    0.005445
    38  H    0.000685
    39  H    0.000651
    40  H   -0.000083
    41  H    0.000415
    42  H    0.000401
    43  H    0.000529
    44  H    0.000649
    45  H    0.009828
    46  O    0.091807
    47  H   -0.009771
    48  H   -0.009778
    49  Mn  13.668830
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000124  -0.000042  -0.000033   0.000053   0.000017   0.000022
     2  C   -0.000042   0.000610  -0.000383  -0.000146  -0.000097  -0.000028
     3  C   -0.000033  -0.000383   0.000489  -0.001060   0.000547   0.001036
     4  C    0.000053  -0.000146  -0.001060   0.006748   0.000028  -0.001148
     5  N    0.000017  -0.000097   0.000547   0.000028   0.000129  -0.000836
     6  C    0.000022  -0.000028   0.001036  -0.001148  -0.000836   0.015566
     7  N   -0.000003   0.000191  -0.000020   0.001627  -0.000328   0.001919
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    10  C    0.000000   0.000000   0.000001  -0.000012   0.000000  -0.000004
    11  C    0.000000   0.000001  -0.000017   0.000189   0.000000  -0.000002
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    13  C    0.000000   0.000000  -0.000002  -0.000009   0.000000   0.000030
    14  N    0.000000   0.000000  -0.000007  -0.000043   0.000001  -0.000002
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000012
    18  C    0.000000   0.000000   0.000003  -0.000006   0.000010   0.000232
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    20  C    0.000000   0.000000   0.000001   0.000005   0.000003  -0.000014
    21  N    0.000000   0.000000   0.000010   0.000072   0.000017  -0.000578
    22  H   -0.000026  -0.000003   0.000004  -0.000002   0.000000   0.000000
    23  H   -0.000002   0.000000   0.000013  -0.000007   0.000005   0.000001
    24  H    0.000008   0.000006  -0.000008   0.000000  -0.000004   0.000000
    25  H    0.000005   0.000075  -0.000074   0.000004  -0.000007  -0.000004
    26  H   -0.000045  -0.000037   0.000041   0.000015   0.000012   0.000016
    27  H    0.000002   0.000007   0.000240  -0.000255  -0.000010  -0.000001
    28  H    0.000023   0.000024   0.000301  -0.000041   0.000420  -0.000349
    29  H    0.000000   0.000002   0.000082  -0.000001   0.000207  -0.000599
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000002  -0.000019   0.000000   0.000005
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000027
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    46  O    0.000000   0.000001  -0.000015  -0.000208   0.000002  -0.000006
    47  H    0.000000  -0.000001  -0.000006   0.000171  -0.000001   0.000002
    48  H    0.000000   0.000000   0.000001   0.000019   0.000000   0.000000
    49  Mn  -0.000013  -0.000021   0.000380  -0.002705   0.000233  -0.004548
               7          8          9         10         11         12
     1  C   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000191   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C   -0.000020   0.000000   0.000000   0.000001  -0.000017   0.000000
     4  C    0.001627   0.000000   0.000001  -0.000012   0.000189   0.000000
     5  N   -0.000328   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.001919   0.000000   0.000000  -0.000004  -0.000002  -0.000001
     7  N   -0.017056   0.000000   0.000000  -0.000019  -0.000077   0.000003
     8  C    0.000000   0.000024  -0.000098   0.000097   0.000074   0.000000
     9  C    0.000000  -0.000098   0.000331  -0.000148  -0.000106  -0.000035
    10  C   -0.000019   0.000097  -0.000148  -0.001817  -0.000997   0.001150
    11  C   -0.000077   0.000074  -0.000106  -0.000997   0.006073  -0.000087
    12  N    0.000003   0.000000  -0.000035   0.001150  -0.000087   0.003291
    13  C    0.000009   0.000006   0.000025   0.000792  -0.000901  -0.002489
    14  N   -0.000172  -0.000005   0.000137   0.000001   0.002632  -0.000601
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000018   0.000000   0.000000   0.000000   0.000001  -0.000001
    18  C    0.000313   0.000000   0.000000  -0.000001  -0.000004   0.000007
    19  N    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000104   0.000000   0.000000   0.000001   0.000002   0.000001
    21  N    0.000141   0.000000   0.000000   0.000007   0.000039   0.000007
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000216   0.000000   0.000000   0.000001  -0.000011   0.000000
    28  H   -0.000055   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000118   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000002   0.000003   0.000008  -0.000010   0.000004
    31  H    0.000000  -0.000058   0.000011  -0.000001  -0.000003   0.000001
    32  H    0.000000   0.000012   0.000005  -0.000010  -0.000001  -0.000001
    33  H    0.000000  -0.000009   0.000044  -0.000049  -0.000009  -0.000006
    34  H    0.000000  -0.000038  -0.000016   0.000046   0.000004   0.000001
    35  H    0.000028   0.000004   0.000016   0.000148  -0.000267  -0.000011
    36  H    0.000000   0.000021   0.000014   0.000246  -0.000016   0.000324
    37  H   -0.000001   0.000000   0.000002   0.000067   0.000008   0.000160
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000018   0.000000   0.000000   0.000000  -0.000003   0.000001
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000406   0.000000   0.000001  -0.000008  -0.000408   0.000003
    47  H   -0.000189   0.000000   0.000000   0.000000   0.000041   0.000000
    48  H    0.000028   0.000000  -0.000001   0.000002   0.000168  -0.000003
    49  Mn  -0.002234  -0.000010  -0.000007   0.000264  -0.003311   0.000233
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000002  -0.000007   0.000000   0.000000   0.000000   0.000003
     4  C   -0.000009  -0.000043   0.000000   0.000000   0.000000  -0.000006
     5  N    0.000000   0.000001   0.000000   0.000000   0.000000   0.000010
     6  C    0.000030  -0.000002   0.000001   0.000000   0.000012   0.000232
     7  N    0.000009  -0.000172   0.000000   0.000000  -0.000018   0.000313
     8  C    0.000006  -0.000005   0.000000   0.000000   0.000000   0.000000
     9  C    0.000025   0.000137   0.000000   0.000000   0.000000   0.000000
    10  C    0.000792   0.000001   0.000000   0.000000   0.000000  -0.000001
    11  C   -0.000901   0.002632   0.000000   0.000000   0.000001  -0.000004
    12  N   -0.002489  -0.000601   0.000000   0.000000  -0.000001   0.000007
    13  C    0.019856   0.002834   0.000002   0.000003   0.000010   0.000417
    14  N    0.002834  -0.020845   0.000000   0.000000  -0.000025   0.000290
    15  C    0.000002   0.000000   0.000035   0.000068  -0.000072  -0.000039
    16  C    0.000003   0.000000   0.000068   0.001350  -0.000841  -0.000138
    17  C    0.000010  -0.000025  -0.000072  -0.000841   0.002666   0.000503
    18  C    0.000417   0.000290  -0.000039  -0.000138   0.000503   0.002855
    19  N   -0.000001   0.000004   0.000002  -0.000006  -0.001555  -0.000421
    20  C   -0.000006   0.000034   0.000005  -0.000113   0.001461   0.000675
    21  N   -0.000482   0.000406   0.000018   0.000264  -0.000477  -0.002454
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000001   0.000010   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000  -0.000001   0.000000   0.000000   0.000019  -0.000057
    30  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    34  H    0.000014  -0.000001   0.000000   0.000000   0.000000   0.000000
    35  H    0.000008   0.000123   0.000000   0.000000   0.000000   0.000001
    36  H   -0.000272  -0.000061   0.000000   0.000000   0.000000   0.000001
    37  H   -0.000558   0.000063   0.000000   0.000000   0.000014  -0.000032
    38  H    0.000000   0.000000   0.000002  -0.000007   0.000007   0.000006
    39  H    0.000000   0.000000  -0.000003  -0.000010   0.000021  -0.000012
    40  H    0.000000   0.000000   0.000017  -0.000011   0.000005   0.000002
    41  H    0.000000   0.000000  -0.000021  -0.000069   0.000048   0.000008
    42  H    0.000000   0.000000  -0.000032  -0.000102   0.000054   0.000005
    43  H   -0.000058  -0.000022   0.000021  -0.000023   0.000119   0.000105
    44  H    0.000000   0.000000   0.000000   0.000021   0.000234  -0.000008
    45  H    0.000001   0.000003   0.000000   0.000003   0.000046  -0.000049
    46  O   -0.000048   0.000281   0.000000   0.000000   0.000000   0.000000
    47  H    0.000002  -0.000020   0.000000   0.000000   0.000000   0.000001
    48  H    0.000021   0.000073   0.000000   0.000000   0.000000   0.000000
    49  Mn  -0.004436  -0.002792   0.000008  -0.000023  -0.000114  -0.001349
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000  -0.000026  -0.000002   0.000008
     2  C    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000006
     3  C    0.000000   0.000001   0.000010   0.000004   0.000013  -0.000008
     4  C    0.000000   0.000005   0.000072  -0.000002  -0.000007   0.000000
     5  N    0.000000   0.000003   0.000017   0.000000   0.000005  -0.000004
     6  C   -0.000001  -0.000014  -0.000578   0.000000   0.000001   0.000000
     7  N    0.000002   0.000104   0.000141   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000001   0.000007   0.000000   0.000000   0.000000
    11  C    0.000000   0.000002   0.000039   0.000000   0.000000   0.000000
    12  N    0.000000   0.000001   0.000007   0.000000   0.000000   0.000000
    13  C   -0.000001  -0.000006  -0.000482   0.000000   0.000000   0.000000
    14  N    0.000004   0.000034   0.000406   0.000000   0.000000   0.000000
    15  C    0.000002   0.000005   0.000018   0.000000   0.000000   0.000000
    16  C   -0.000006  -0.000113   0.000264   0.000000   0.000000   0.000000
    17  C   -0.001555   0.001461  -0.000477   0.000000   0.000000   0.000000
    18  C   -0.000421   0.000675  -0.002454   0.000000   0.000000   0.000000
    19  N   -0.007815   0.006147   0.001084   0.000000   0.000000   0.000000
    20  C    0.006147  -0.020565  -0.000147   0.000000   0.000000   0.000000
    21  N    0.001084  -0.000147   0.016999   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000047   0.000004  -0.000003
    23  H    0.000000   0.000000   0.000000   0.000004  -0.000011  -0.000003
    24  H    0.000000   0.000000   0.000000  -0.000003  -0.000003  -0.000002
    25  H    0.000000   0.000000   0.000000   0.000001   0.000001   0.000000
    26  H    0.000000   0.000000   0.000000   0.000005  -0.000001  -0.000003
    27  H    0.000000   0.000000  -0.000003   0.000000   0.000001   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000001  -0.000011   0.000033   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000001   0.000002   0.000025   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000001   0.000001  -0.000002   0.000000   0.000000   0.000000
    40  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000043   0.000006   0.000000   0.000000   0.000000   0.000000
    42  H    0.000014   0.000004  -0.000008   0.000000   0.000000   0.000000
    43  H    0.000004  -0.000014   0.000035   0.000000   0.000000   0.000000
    44  H    0.000280  -0.000452   0.000008   0.000000   0.000000   0.000000
    45  H   -0.000054  -0.000255  -0.000022   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000033  -0.000602   0.000000   0.000000   0.000000
    47  H    0.000000   0.000001   0.000029   0.000000   0.000000   0.000000
    48  H    0.000000   0.000002   0.000010   0.000000   0.000000   0.000000
    49  Mn  -0.000331   0.002331  -0.009013   0.000002   0.000001   0.000001
              25         26         27         28         29         30
     1  C    0.000005  -0.000045   0.000002   0.000023   0.000000   0.000000
     2  C    0.000075  -0.000037   0.000007   0.000024   0.000002   0.000000
     3  C   -0.000074   0.000041   0.000240   0.000301   0.000082   0.000000
     4  C    0.000004   0.000015  -0.000255  -0.000041  -0.000001   0.000000
     5  N   -0.000007   0.000012  -0.000010   0.000420   0.000207   0.000000
     6  C   -0.000004   0.000016  -0.000001  -0.000349  -0.000599   0.000000
     7  N    0.000000  -0.000002   0.000216  -0.000055   0.000118   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    10  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000008
    11  C    0.000000   0.000000  -0.000011   0.000000   0.000000  -0.000010
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    13  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000001
    14  N    0.000000   0.000000   0.000010   0.000000  -0.000001   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000019   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000057   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000011   0.000000
    21  N    0.000000   0.000000  -0.000003   0.000000   0.000033   0.000000
    22  H    0.000001   0.000005   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001  -0.000001   0.000001   0.000000   0.000000   0.000000
    24  H    0.000000  -0.000003   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000006   0.000000  -0.000005  -0.000001   0.000000   0.000000
    26  H    0.000000   0.000061   0.000001   0.000001   0.000000   0.000000
    27  H   -0.000005   0.000001  -0.000475  -0.000001  -0.000001   0.000000
    28  H   -0.000001   0.000001  -0.000001  -0.000657  -0.000023   0.000000
    29  H    0.000000   0.000000  -0.000001  -0.000023  -0.000624   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    35  H    0.000000   0.000000   0.000003   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000  -0.000075   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000009   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.000004   0.000004   0.000067  -0.000028   0.000247   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000  -0.000019   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000005   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000028   0.000000
     8  C   -0.000058   0.000012  -0.000009  -0.000038   0.000004   0.000021
     9  C    0.000011   0.000005   0.000044  -0.000016   0.000016   0.000014
    10  C   -0.000001  -0.000010  -0.000049   0.000046   0.000148   0.000246
    11  C   -0.000003  -0.000001  -0.000009   0.000004  -0.000267  -0.000016
    12  N    0.000001  -0.000001  -0.000006   0.000001  -0.000011   0.000324
    13  C    0.000000   0.000000  -0.000003   0.000014   0.000008  -0.000272
    14  N    0.000000   0.000000  -0.000001  -0.000001   0.000123  -0.000061
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000001
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000003  -0.000003   0.000001  -0.000001   0.000000   0.000000
    31  H    0.000057  -0.000003   0.000004   0.000006   0.000000   0.000000
    32  H   -0.000003  -0.000001   0.000000  -0.000003   0.000000   0.000000
    33  H    0.000004   0.000000   0.000005   0.000011  -0.000006  -0.000001
    34  H    0.000006  -0.000003   0.000011  -0.000004   0.000000   0.000004
    35  H    0.000000   0.000000  -0.000006   0.000000  -0.000346   0.000000
    36  H    0.000000   0.000000  -0.000001   0.000004   0.000000  -0.000626
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000022
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000012   0.000000
    49  Mn   0.000002   0.000001   0.000009   0.000002   0.000209  -0.000030
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000067   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N    0.000160   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000558   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000063   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000002  -0.000003   0.000017  -0.000021  -0.000032
    16  C    0.000000  -0.000007  -0.000010  -0.000011  -0.000069  -0.000102
    17  C    0.000014   0.000007   0.000021   0.000005   0.000048   0.000054
    18  C   -0.000032   0.000006  -0.000012   0.000002   0.000008   0.000005
    19  N   -0.000001   0.000000  -0.000001   0.000001   0.000043   0.000014
    20  C    0.000002   0.000000   0.000001   0.000000   0.000006   0.000004
    21  N    0.000025   0.000000  -0.000002   0.000000   0.000000  -0.000008
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000022   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000756   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000  -0.000015   0.000004  -0.000002  -0.000001   0.000001
    39  H    0.000000   0.000004  -0.000011   0.000005   0.000004   0.000000
    40  H    0.000000  -0.000002   0.000005  -0.000018  -0.000002   0.000004
    41  H    0.000000  -0.000001   0.000004  -0.000002   0.000002   0.000019
    42  H    0.000000   0.000001   0.000000   0.000004   0.000019   0.000113
    43  H    0.000001   0.000001   0.000000   0.000000   0.000001   0.000001
    44  H    0.000000   0.000000   0.000000   0.000000   0.000005  -0.000008
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Mn   0.000165  -0.000004   0.000004  -0.000002  -0.000014   0.000003
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000001  -0.000001   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000015  -0.000006   0.000001
     4  C    0.000000   0.000000   0.000000  -0.000208   0.000171   0.000019
     5  N    0.000000   0.000000   0.000000   0.000002  -0.000001   0.000000
     6  C   -0.000027   0.000000   0.000001  -0.000006   0.000002   0.000000
     7  N   -0.000018   0.000000   0.000004   0.000406  -0.000189   0.000028
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000001
    10  C    0.000000   0.000000   0.000000  -0.000008   0.000000   0.000002
    11  C   -0.000003   0.000000   0.000000  -0.000408   0.000041   0.000168
    12  N    0.000001   0.000000   0.000000   0.000003   0.000000  -0.000003
    13  C   -0.000058   0.000000   0.000001  -0.000048   0.000002   0.000021
    14  N   -0.000022   0.000000   0.000003   0.000281  -0.000020   0.000073
    15  C    0.000021   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000023   0.000021   0.000003   0.000000   0.000000   0.000000
    17  C    0.000119   0.000234   0.000046   0.000000   0.000000   0.000000
    18  C    0.000105  -0.000008  -0.000049   0.000000   0.000001   0.000000
    19  N    0.000004   0.000280  -0.000054   0.000000   0.000000   0.000000
    20  C   -0.000014  -0.000452  -0.000255  -0.000033   0.000001   0.000002
    21  N    0.000035   0.000008  -0.000022  -0.000602   0.000029   0.000010
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.000075   0.000009   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000  -0.000002  -0.000004  -0.000012
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000001   0.000005   0.000000   0.000000   0.000000   0.000000
    42  H    0.000001  -0.000008   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000346  -0.000001   0.000000   0.000000   0.000000   0.000000
    44  H   -0.000001  -0.000308   0.000018   0.000000   0.000000   0.000000
    45  H    0.000000   0.000018   0.000931   0.000006   0.000000   0.000000
    46  O    0.000000   0.000000   0.000006   0.023698  -0.000145  -0.001011
    47  H    0.000000   0.000000   0.000000  -0.000145  -0.001785   0.000219
    48  H    0.000000   0.000000   0.000000  -0.001011   0.000219   0.001436
    49  Mn   0.000151   0.000029  -0.000007  -0.015524   0.000556   0.000165
              49
     1  C   -0.000013
     2  C   -0.000021
     3  C    0.000380
     4  C   -0.002705
     5  N    0.000233
     6  C   -0.004548
     7  N   -0.002234
     8  C   -0.000010
     9  C   -0.000007
    10  C    0.000264
    11  C   -0.003311
    12  N    0.000233
    13  C   -0.004436
    14  N   -0.002792
    15  C    0.000008
    16  C   -0.000023
    17  C   -0.000114
    18  C   -0.001349
    19  N   -0.000331
    20  C    0.002331
    21  N   -0.009013
    22  H    0.000002
    23  H    0.000001
    24  H    0.000001
    25  H    0.000004
    26  H    0.000004
    27  H    0.000067
    28  H   -0.000028
    29  H    0.000247
    30  H    0.000000
    31  H    0.000002
    32  H    0.000001
    33  H    0.000009
    34  H    0.000002
    35  H    0.000209
    36  H   -0.000030
    37  H    0.000165
    38  H   -0.000004
    39  H    0.000004
    40  H   -0.000002
    41  H   -0.000014
    42  H    0.000003
    43  H    0.000151
    44  H    0.000029
    45  H   -0.000007
    46  O   -0.015524
    47  H    0.000556
    48  H    0.000165
    49  Mn   1.038889
 Mulliken charges and spin densities:
               1          2
     1  C   -0.597662   0.000091
     2  C   -0.450703   0.000160
     3  C    0.380318   0.001523
     4  C   -0.318483   0.003270
     5  N   -0.389994   0.000345
     6  C   -0.043187   0.010697
     7  N   -0.302146  -0.015080
     8  C   -0.597708   0.000021
     9  C   -0.448389   0.000178
    10  C    0.362821  -0.000233
    11  C   -0.269266   0.003004
    12  N   -0.389853   0.001953
    13  C   -0.057628   0.014766
    14  N   -0.307621  -0.017705
    15  C   -0.606876   0.000014
    16  C   -0.422426   0.000367
    17  C    0.333689   0.002114
    18  C   -0.327014   0.000866
    19  N   -0.378678  -0.002605
    20  C   -0.056750  -0.010823
    21  N   -0.336194   0.005415
    22  H    0.251627   0.000029
    23  H    0.209037   0.000000
    24  H    0.200284  -0.000006
    25  H    0.232702  -0.000008
    26  H    0.230814   0.000069
    27  H    0.276227  -0.000278
    28  H    0.370237  -0.000385
    29  H    0.288215  -0.000604
    30  H    0.209030   0.000003
    31  H    0.250726   0.000019
    32  H    0.202007  -0.000003
    33  H    0.233387  -0.000011
    34  H    0.228159   0.000025
    35  H    0.265934  -0.000125
    36  H    0.370081  -0.000419
    37  H    0.293258  -0.000864
    38  H    0.202259  -0.000006
    39  H    0.202435   0.000001
    40  H    0.249789  -0.000001
    41  H    0.242074   0.000028
    42  H    0.239930   0.000068
    43  H    0.296773  -0.000069
    44  H    0.373731  -0.000182
    45  H    0.284671   0.000623
    46  O   -0.747200   0.006313
    47  H    0.461575  -0.001120
    48  H    0.463371   0.001116
    49  Mn   0.842615   0.997446
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.063286   0.000114
     2  C    0.012813   0.000220
     3  C    0.380318   0.001523
     4  C   -0.042256   0.002992
     5  N   -0.019757  -0.000040
     6  C    0.245028   0.010093
     7  N   -0.302146  -0.015080
     8  C    0.064056   0.000041
     9  C    0.013157   0.000192
    10  C    0.362821  -0.000233
    11  C   -0.003332   0.002880
    12  N   -0.019772   0.001534
    13  C    0.235630   0.013902
    14  N   -0.307621  -0.017705
    15  C    0.047608   0.000008
    16  C    0.059577   0.000464
    17  C    0.333689   0.002114
    18  C   -0.030241   0.000797
    19  N   -0.004947  -0.002787
    20  C    0.227921  -0.010200
    21  N   -0.336194   0.005415
    46  O    0.177746   0.006310
    49  Mn   0.842615   0.997446
 Electronic spatial extent (au):  <R**2>=           9820.3672
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.4875    Y=             -0.7789    Z=              4.2601  Tot=              4.9943
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -43.8158   YY=            -65.1586   ZZ=            -95.3975
   XY=              0.5972   XZ=              2.1622   YZ=              1.8914
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.3082   YY=              2.9654   ZZ=            -27.2735
   XY=              0.5972   XZ=              2.1622   YZ=              1.8914
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -191.1347  YYY=             71.1646  ZZZ=            141.0999  XYY=             95.1914
  XXY=            -74.8590  XXZ=             -2.2224  XZZ=              1.6637  YZZ=            -24.5273
  YYZ=            -56.1628  XYZ=             19.9325
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4277.9834 YYYY=          -3222.1728 ZZZZ=          -1408.1812 XXXY=            100.3397
 XXXZ=            -47.0043 YYYX=            -37.8941 YYYZ=             30.2178 ZZZX=            172.0533
 ZZZY=            -11.8078 XXYY=          -1387.6024 XXZZ=          -1042.1166 YYZZ=           -953.3018
 XXYZ=             -9.1648 YYXZ=           -146.4189 ZZXY=              4.1271
 N-N= 2.128144273855D+03 E-N=-6.755709010420D+03  KE= 1.041245739758D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00008       0.08885       0.03170       0.02964
     2  C(13)              0.00016       0.18024       0.06431       0.06012
     3  C(13)              0.00047       0.53344       0.19035       0.17794
     4  C(13)              0.00522       5.87181       2.09521       1.95863
     5  N(14)             -0.00131      -0.42466      -0.15153      -0.14165
     6  C(13)              0.00027       0.30045       0.10721       0.10022
     7  N(14)             -0.01852      -5.98375      -2.13515      -1.99597
     8  C(13)              0.00001       0.01276       0.00455       0.00426
     9  C(13)              0.00010       0.11691       0.04172       0.03900
    10  C(13)              0.00015       0.17410       0.06212       0.05807
    11  C(13)              0.00406       4.56114       1.62753       1.52143
    12  N(14)             -0.00070      -0.22500      -0.08028      -0.07505
    13  C(13)              0.00080       0.89700       0.32007       0.29921
    14  N(14)             -0.02050      -6.62328      -2.36335      -2.20929
    15  C(13)              0.00005       0.05247       0.01872       0.01750
    16  C(13)              0.00032       0.36518       0.13031       0.12181
    17  C(13)              0.00170       1.91564       0.68355       0.63899
    18  C(13)              0.00760       8.54790       3.05010       2.85127
    19  N(14)             -0.00263      -0.85005      -0.30332      -0.28355
    20  C(13)             -0.01147     -12.89552      -4.60144      -4.30148
    21  N(14)              0.00875       2.82667       1.00863       0.94288
    22  H(1)               0.00001       0.04671       0.01667       0.01558
    23  H(1)               0.00000       0.00500       0.00178       0.00167
    24  H(1)               0.00000      -0.00641      -0.00229      -0.00214
    25  H(1)               0.00000       0.01330       0.00474       0.00444
    26  H(1)               0.00005       0.23075       0.08234       0.07697
    27  H(1)              -0.00007      -0.31623      -0.11284      -0.10548
    28  H(1)              -0.00015      -0.66643      -0.23780      -0.22230
    29  H(1)              -0.00026      -1.15016      -0.41040      -0.38365
    30  H(1)               0.00000       0.01307       0.00467       0.00436
    31  H(1)               0.00000       0.00796       0.00284       0.00265
    32  H(1)               0.00000       0.00344       0.00123       0.00115
    33  H(1)              -0.00001      -0.02406      -0.00859      -0.00803
    34  H(1)               0.00003       0.15017       0.05359       0.05009
    35  H(1)              -0.00003      -0.14553      -0.05193      -0.04854
    36  H(1)              -0.00016      -0.73081      -0.26077      -0.24377
    37  H(1)              -0.00031      -1.38505      -0.49422      -0.46200
    38  H(1)               0.00000      -0.01792      -0.00639      -0.00598
    39  H(1)               0.00000      -0.00591      -0.00211      -0.00197
    40  H(1)               0.00000      -0.00136      -0.00049      -0.00045
    41  H(1)               0.00000       0.01396       0.00498       0.00466
    42  H(1)               0.00002       0.09994       0.03566       0.03334
    43  H(1)               0.00008       0.36945       0.13183       0.12323
    44  H(1)              -0.00010      -0.42781      -0.15265      -0.14270
    45  H(1)               0.00010       0.43118       0.15386       0.14383
    46  O(17)              0.01804     -10.93327      -3.90126      -3.64695
    47  H(1)              -0.00087      -3.87601      -1.38306      -1.29290
    48  H(1)               0.00041       1.84567       0.65858       0.61565
    49  Mn(55)             0.00000       0.00422       0.00150       0.00141
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000347     -0.000351      0.000004
     2   Atom        0.000710     -0.000094     -0.000615
     3   Atom       -0.000810      0.000976     -0.000166
     4   Atom        0.008357     -0.001762     -0.006595
     5   Atom       -0.004853      0.005104     -0.000251
     6   Atom       -0.012209      0.012496     -0.000287
     7   Atom        0.005059     -0.004083     -0.000976
     8   Atom       -0.000108      0.000184     -0.000076
     9   Atom       -0.000129      0.000799     -0.000670
    10   Atom       -0.001123      0.002971     -0.001849
    11   Atom        0.000414      0.004056     -0.004470
    12   Atom       -0.006632      0.002933      0.003699
    13   Atom       -0.016104      0.007168      0.008936
    14   Atom        0.000707      0.005236     -0.005943
    15   Atom        0.000234     -0.000697      0.000463
    16   Atom        0.001370     -0.001247     -0.000123
    17   Atom        0.005482     -0.002876     -0.002606
    18   Atom        0.004899     -0.009909      0.005010
    19   Atom        0.005891     -0.005189     -0.000702
    20   Atom        0.014300     -0.016071      0.001772
    21   Atom        0.025581     -0.013995     -0.011586
    22   Atom        0.000283     -0.000198     -0.000084
    23   Atom        0.000524     -0.000552      0.000028
    24   Atom        0.000034     -0.000242      0.000208
    25   Atom        0.000947     -0.000273     -0.000674
    26   Atom        0.000190      0.000261     -0.000451
    27   Atom        0.007844     -0.003523     -0.004321
    28   Atom       -0.001080      0.001010      0.000070
    29   Atom       -0.003133      0.003234     -0.000101
    30   Atom       -0.000023     -0.000105      0.000128
    31   Atom       -0.000044      0.000125     -0.000081
    32   Atom       -0.000363      0.000252      0.000111
    33   Atom        0.000307      0.000365     -0.000672
    34   Atom       -0.000250      0.000778     -0.000527
    35   Atom        0.005333     -0.001212     -0.004122
    36   Atom       -0.001475      0.002214     -0.000739
    37   Atom       -0.000615      0.003823     -0.003208
    38   Atom        0.000125     -0.000639      0.000514
    39   Atom       -0.000043     -0.000748      0.000791
    40   Atom        0.000155     -0.000410      0.000256
    41   Atom        0.000686     -0.000479     -0.000207
    42   Atom        0.000879     -0.000581     -0.000299
    43   Atom       -0.000871     -0.004740      0.005611
    44   Atom        0.001510     -0.000735     -0.000775
    45   Atom        0.006219     -0.002829     -0.003390
    46   Atom        0.090881     -0.042195     -0.048686
    47   Atom        0.000758     -0.004698      0.003940
    48   Atom       -0.001271     -0.003597      0.004868
    49   Atom       -0.561593     -0.140999      0.702592
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000477     -0.000831      0.000345
     2   Atom       -0.001289     -0.000917      0.000634
     3   Atom       -0.002549     -0.001541      0.001470
     4   Atom       -0.010451     -0.002869      0.002046
     5   Atom       -0.001591      0.001080     -0.002689
     6   Atom       -0.000796     -0.005347     -0.005389
     7   Atom       -0.006548     -0.006210      0.009741
     8   Atom        0.000589     -0.000577     -0.000610
     9   Atom        0.001203     -0.000545     -0.000736
    10   Atom        0.001805     -0.000444     -0.002065
    11   Atom        0.010146     -0.001021     -0.002089
    12   Atom        0.000540      0.002176      0.006831
    13   Atom       -0.001536     -0.003249      0.010083
    14   Atom        0.003524     -0.003596     -0.012920
    15   Atom       -0.000051      0.001011     -0.000058
    16   Atom        0.000128      0.001673      0.000069
    17   Atom        0.001178      0.001846      0.000162
    18   Atom       -0.000908      0.012956     -0.002439
    19   Atom       -0.000076     -0.002238     -0.003328
    20   Atom        0.002350      0.000464     -0.002272
    21   Atom        0.005683      0.022900      0.004661
    22   Atom       -0.000355     -0.000449      0.000234
    23   Atom       -0.000371     -0.000939      0.000284
    24   Atom       -0.000444     -0.000660      0.000492
    25   Atom       -0.000960     -0.000431      0.000281
    26   Atom       -0.000855     -0.000420      0.000426
    27   Atom       -0.003614     -0.000929      0.000680
    28   Atom       -0.000815     -0.000533      0.001688
    29   Atom        0.001921      0.001447      0.005704
    30   Atom        0.000624     -0.000753     -0.000702
    31   Atom        0.000417     -0.000327     -0.000394
    32   Atom        0.000417     -0.000374     -0.000743
    33   Atom        0.001111     -0.000367     -0.000411
    34   Atom        0.000728     -0.000220     -0.000411
    35   Atom        0.005604     -0.002336     -0.001653
    36   Atom       -0.000155      0.000167     -0.001374
    37   Atom       -0.004495      0.001424     -0.002695
    38   Atom       -0.000292      0.001065     -0.000371
    39   Atom        0.000102      0.001051      0.000165
    40   Atom       -0.000027      0.000617     -0.000029
    41   Atom        0.000331      0.000792      0.000190
    42   Atom       -0.000141      0.000703     -0.000011
    43   Atom       -0.000445      0.005819     -0.001291
    44   Atom        0.000322      0.000343      0.000006
    45   Atom        0.002437     -0.003285     -0.000305
    46   Atom        0.015681      0.006070      0.003775
    47   Atom       -0.004579      0.010345     -0.006033
    48   Atom        0.004604      0.009130      0.007309
    49   Atom       -0.085851     -0.091386     -0.052374
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.092    -0.033    -0.031  0.6763  0.2551  0.6911
     1 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025  0.0895  0.9027 -0.4209
              Bcc     0.0012     0.167     0.059     0.056  0.7312 -0.3465 -0.5876
 
              Baa    -0.0011    -0.146    -0.052    -0.049  0.5726  0.2423  0.7832
     2 C(13)  Bbb    -0.0010    -0.137    -0.049    -0.046  0.3356  0.8024 -0.4936
              Bcc     0.0021     0.283     0.101     0.095  0.7480 -0.5454 -0.3782
 
              Baa    -0.0027    -0.364    -0.130    -0.121  0.8412  0.4914  0.2255
     3 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052  0.0676 -0.5095  0.8578
              Bcc     0.0039     0.520     0.185     0.173 -0.5364  0.7064  0.4618
 
              Baa    -0.0084    -1.120    -0.400    -0.374  0.5016  0.8484 -0.1693
     4 C(13)  Bbb    -0.0071    -0.955    -0.341    -0.319  0.2226  0.0626  0.9729
              Bcc     0.0155     2.076     0.741     0.692  0.8360 -0.5257 -0.1574
 
              Baa    -0.0052    -0.201    -0.072    -0.067  0.9818  0.1115 -0.1537
     5 N(14)  Bbb    -0.0013    -0.051    -0.018    -0.017  0.0965  0.4040  0.9096
              Bcc     0.0065     0.252     0.090     0.084 -0.1635  0.9079 -0.3859
 
              Baa    -0.0145    -1.950    -0.696    -0.651  0.9177  0.1035  0.3836
     6 C(13)  Bbb     0.0000     0.003     0.001     0.001 -0.3949  0.3430  0.8523
              Bcc     0.0145     1.947     0.695     0.650  0.0434  0.9336 -0.3556
 
              Baa    -0.0125    -0.481    -0.171    -0.160  0.0705  0.7792 -0.6228
     7 N(14)  Bbb    -0.0028    -0.108    -0.038    -0.036  0.7465  0.3729  0.5511
              Bcc     0.0153     0.588     0.210     0.196  0.6617 -0.5037 -0.5554
 
              Baa    -0.0007    -0.090    -0.032    -0.030  0.7099  0.0130  0.7042
     8 C(13)  Bbb    -0.0005    -0.071    -0.025    -0.024 -0.4595  0.7663  0.4491
              Bcc     0.0012     0.161     0.057     0.054  0.5337  0.6424 -0.5500
 
              Baa    -0.0010    -0.135    -0.048    -0.045  0.5715 -0.0467  0.8193
     9 C(13)  Bbb    -0.0009    -0.126    -0.045    -0.042 -0.6204  0.6288  0.4687
              Bcc     0.0019     0.261     0.093     0.087  0.5370  0.7762 -0.3304
 
              Baa    -0.0027    -0.356    -0.127    -0.119 -0.2050  0.3944  0.8958
    10 C(13)  Bbb    -0.0017    -0.228    -0.081    -0.076  0.9251 -0.2209  0.3090
              Bcc     0.0044     0.585     0.209     0.195  0.3197  0.8920 -0.3196
 
              Baa    -0.0082    -1.095    -0.391    -0.365  0.7459 -0.6466 -0.1596
    11 C(13)  Bbb    -0.0047    -0.627    -0.224    -0.209  0.2054 -0.0045  0.9787
              Bcc     0.0128     1.723     0.615     0.575  0.6336  0.7628 -0.1294
 
              Baa    -0.0072    -0.277    -0.099    -0.092  0.9519  0.1348 -0.2750
    12 N(14)  Bbb    -0.0032    -0.123    -0.044    -0.041 -0.2840  0.7246 -0.6280
              Bcc     0.0104     0.400     0.143     0.134  0.1146  0.6759  0.7280
 
              Baa    -0.0165    -2.217    -0.791    -0.740  0.9925  0.0125  0.1217
    13 C(13)  Bbb    -0.0020    -0.267    -0.095    -0.089  0.0721  0.7437 -0.6647
              Bcc     0.0185     2.485     0.887     0.829 -0.0988  0.6684  0.7372
 
              Baa    -0.0145    -0.560    -0.200    -0.187  0.0744  0.5367  0.8405
    14 N(14)  Bbb    -0.0009    -0.033    -0.012    -0.011  0.9449 -0.3073  0.1126
              Bcc     0.0154     0.593     0.212     0.198  0.3187  0.7859 -0.5300
 
              Baa    -0.0007    -0.094    -0.034    -0.031  0.0091  0.9991  0.0420
    15 C(13)  Bbb    -0.0007    -0.090    -0.032    -0.030  0.7462  0.0211 -0.6654
              Bcc     0.0014     0.184     0.066     0.061  0.6656 -0.0374  0.7453
 
              Baa    -0.0013    -0.168    -0.060    -0.056 -0.1640  0.9693  0.1834
    16 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054 -0.5199 -0.2429  0.8190
              Bcc     0.0025     0.330     0.118     0.110  0.8383  0.0390  0.5437
 
              Baa    -0.0031    -0.418    -0.149    -0.139 -0.2354  0.7508  0.6172
    17 C(13)  Bbb    -0.0029    -0.393    -0.140    -0.131 -0.0758 -0.6473  0.7585
              Bcc     0.0060     0.811     0.289     0.270  0.9689  0.1318  0.2093
 
              Baa    -0.0106    -1.417    -0.506    -0.473 -0.2203  0.9189  0.3273
    18 C(13)  Bbb    -0.0076    -1.013    -0.362    -0.338  0.6787  0.3854 -0.6252
              Bcc     0.0181     2.430     0.867     0.811  0.7006 -0.0844  0.7085
 
              Baa    -0.0071    -0.272    -0.097    -0.091  0.0892  0.8692  0.4864
    19 N(14)  Bbb     0.0004     0.016     0.006     0.005  0.3240 -0.4871  0.8110
              Bcc     0.0067     0.257     0.092     0.086  0.9419  0.0852 -0.3250
 
              Baa    -0.0165    -2.220    -0.792    -0.740 -0.0772  0.9892  0.1247
    20 C(13)  Bbb     0.0021     0.276     0.098     0.092 -0.0134 -0.1261  0.9919
              Bcc     0.0145     1.944     0.694     0.648  0.9969  0.0749  0.0230
 
              Baa    -0.0229    -0.882    -0.315    -0.294 -0.3966 -0.2145  0.8926
    21 N(14)  Bbb    -0.0146    -0.563    -0.201    -0.188 -0.2148  0.9670  0.1369
              Bcc     0.0375     1.446     0.516     0.482  0.8925  0.1374  0.4296
 
              Baa    -0.0004    -0.207    -0.074    -0.069  0.6351  0.6218  0.4583
    22 H(1)   Bbb    -0.0004    -0.204    -0.073    -0.068  0.1325 -0.6722  0.7284
              Bcc     0.0008     0.411     0.147     0.137  0.7610 -0.4019 -0.5093
 
              Baa    -0.0007    -0.371    -0.132    -0.124  0.6175  0.0414  0.7855
    23 H(1)   Bbb    -0.0007    -0.355    -0.127    -0.119  0.1618  0.9706 -0.1783
              Bcc     0.0014     0.726     0.259     0.242  0.7697 -0.2372 -0.5926
 
              Baa    -0.0006    -0.304    -0.108    -0.101  0.5101  0.8534 -0.1074
    24 H(1)   Bbb    -0.0005    -0.289    -0.103    -0.096  0.6223 -0.2800  0.7310
              Bcc     0.0011     0.593     0.212     0.198 -0.5937  0.4398  0.6739
 
              Baa    -0.0008    -0.445    -0.159    -0.148  0.2382  0.7295 -0.6412
    25 H(1)   Bbb    -0.0008    -0.404    -0.144    -0.135  0.4646  0.4942  0.7348
              Bcc     0.0016     0.849     0.303     0.283  0.8529 -0.4729 -0.2212
 
              Baa    -0.0007    -0.352    -0.125    -0.117  0.4016 -0.0502  0.9145
    26 H(1)   Bbb    -0.0006    -0.335    -0.120    -0.112  0.6394  0.7302 -0.2407
              Bcc     0.0013     0.687     0.245     0.229 -0.6556  0.6814  0.3253
 
              Baa    -0.0049    -2.610    -0.931    -0.871  0.1698  0.7597 -0.6277
    27 H(1)   Bbb    -0.0041    -2.183    -0.779    -0.728  0.2379  0.5865  0.7742
              Bcc     0.0090     4.793     1.710     1.599  0.9563 -0.2808 -0.0811
 
              Baa    -0.0014    -0.730    -0.260    -0.243  0.8894  0.4248 -0.1688
    28 H(1)   Bbb    -0.0012    -0.632    -0.225    -0.211  0.3769 -0.4728  0.7965
              Bcc     0.0026     1.362     0.486     0.454 -0.2586  0.7720  0.5806
 
              Baa    -0.0044    -2.335    -0.833    -0.779 -0.0072 -0.5986  0.8010
    29 H(1)   Bbb    -0.0037    -1.948    -0.695    -0.650  0.9775 -0.1730 -0.1205
              Bcc     0.0080     4.283     1.528     1.429  0.2107  0.7821  0.5864
 
              Baa    -0.0007    -0.378    -0.135    -0.126  0.5223  0.3599  0.7731
    30 H(1)   Bbb    -0.0007    -0.368    -0.131    -0.123 -0.6368  0.7676  0.0728
              Bcc     0.0014     0.745     0.266     0.249 -0.5672 -0.5304  0.6301
 
              Baa    -0.0004    -0.208    -0.074    -0.069  0.6913 -0.0070  0.7225
    31 H(1)   Bbb    -0.0004    -0.204    -0.073    -0.068 -0.4751  0.7489  0.4619
              Bcc     0.0008     0.413     0.147     0.138  0.5444  0.6626 -0.5144
 
              Baa    -0.0006    -0.306    -0.109    -0.102  0.8721 -0.4866 -0.0515
    32 H(1)   Bbb    -0.0006    -0.300    -0.107    -0.100  0.3421  0.5311  0.7752
              Bcc     0.0011     0.607     0.217     0.202  0.3499  0.6937 -0.6296
 
              Baa    -0.0008    -0.437    -0.156    -0.146 -0.1952  0.4803  0.8551
    33 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.7105 -0.5318  0.4609
              Bcc     0.0016     0.844     0.301     0.282  0.6761  0.6975 -0.2375
 
              Baa    -0.0006    -0.346    -0.124    -0.116  0.3445  0.0932  0.9342
    34 H(1)   Bbb    -0.0006    -0.334    -0.119    -0.111  0.8260 -0.5030 -0.2544
              Bcc     0.0013     0.680     0.243     0.227  0.4462  0.8592 -0.2503
 
              Baa    -0.0049    -2.607    -0.930    -0.870 -0.0935  0.5237  0.8468
    35 H(1)   Bbb    -0.0043    -2.281    -0.814    -0.761 -0.5251  0.6966 -0.4888
              Bcc     0.0092     4.888     1.744     1.630  0.8459  0.4904 -0.2098
 
              Baa    -0.0015    -0.813    -0.290    -0.271  0.9274 -0.0946 -0.3618
    36 H(1)   Bbb    -0.0012    -0.661    -0.236    -0.221  0.3709  0.3575  0.8571
              Bcc     0.0028     1.475     0.526     0.492 -0.0483  0.9291 -0.3667
 
              Baa    -0.0041    -2.204    -0.786    -0.735  0.0944  0.3669  0.9255
    37 H(1)   Bbb    -0.0034    -1.788    -0.638    -0.596  0.8590  0.4399 -0.2620
              Bcc     0.0075     3.992     1.424     1.332 -0.5032  0.8197 -0.2737
 
              Baa    -0.0008    -0.410    -0.146    -0.137 -0.6317  0.4265  0.6473
    38 H(1)   Bbb    -0.0007    -0.393    -0.140    -0.131  0.4593  0.8786 -0.1307
              Bcc     0.0015     0.803     0.287     0.268  0.6245 -0.2148  0.7509
 
              Baa    -0.0008    -0.411    -0.147    -0.137  0.3972  0.8455 -0.3569
    39 H(1)   Bbb    -0.0008    -0.401    -0.143    -0.134  0.7274 -0.5271 -0.4393
              Bcc     0.0015     0.812     0.290     0.271  0.5595  0.0852  0.8244
 
              Baa    -0.0004    -0.221    -0.079    -0.074  0.7356  0.0470 -0.6758
    40 H(1)   Bbb    -0.0004    -0.220    -0.078    -0.073 -0.0130  0.9984  0.0553
              Bcc     0.0008     0.440     0.157     0.147  0.6773 -0.0319  0.7350
 
              Baa    -0.0007    -0.357    -0.128    -0.119 -0.5089  0.0261  0.8604
    41 H(1)   Bbb    -0.0006    -0.301    -0.107    -0.100 -0.1742  0.9757 -0.1326
              Bcc     0.0012     0.658     0.235     0.220  0.8430  0.2174  0.4920
 
              Baa    -0.0007    -0.353    -0.126    -0.118 -0.3843 -0.5676  0.7282
    42 H(1)   Bbb    -0.0006    -0.297    -0.106    -0.099 -0.1850  0.8200  0.5416
              Bcc     0.0012     0.650     0.232     0.217  0.9045 -0.0734  0.4201
 
              Baa    -0.0050    -2.654    -0.947    -0.885 -0.2708  0.9263  0.2619
    43 H(1)   Bbb    -0.0042    -2.233    -0.797    -0.745  0.8210  0.3643 -0.4397
              Bcc     0.0092     4.887     1.744     1.630  0.5027 -0.0959  0.8591
 
              Baa    -0.0008    -0.453    -0.162    -0.151 -0.1908  0.4925  0.8491
    44 H(1)   Bbb    -0.0008    -0.403    -0.144    -0.134 -0.0450  0.8597 -0.5087
              Bcc     0.0016     0.856     0.305     0.286  0.9806  0.1353  0.1419
 
              Baa    -0.0046    -2.430    -0.867    -0.811  0.3426 -0.3281  0.8803
    45 H(1)   Bbb    -0.0032    -1.724    -0.615    -0.575 -0.1038  0.9181  0.3826
              Bcc     0.0078     4.154     1.482     1.386  0.9337  0.2225 -0.2805
 
              Baa    -0.0504     3.649     1.302     1.217  0.0091 -0.4310  0.9023
    46 O(17)  Bbb    -0.0426     3.080     1.099     1.028 -0.1246  0.8948  0.4287
              Bcc     0.0930    -6.729    -2.401    -2.245  0.9922  0.1164  0.0456
 
              Baa    -0.0083    -4.448    -1.587    -1.484 -0.5747  0.4306  0.6959
    47 H(1)   Bbb    -0.0073    -3.891    -1.388    -1.298  0.5508  0.8325 -0.0602
              Bcc     0.0156     8.339     2.975     2.781  0.6052 -0.3487  0.7156
 
              Baa    -0.0082    -4.366    -1.558    -1.456 -0.5202 -0.5366  0.6644
    48 H(1)   Bbb    -0.0072    -3.827    -1.366    -1.277 -0.6747  0.7351  0.0654
              Bcc     0.0154     8.193     2.923     2.733  0.5235  0.4143  0.7445
 
              Baa    -0.5862   -77.341   -27.597   -25.798  0.9772  0.1976  0.0773
    49 Mn(55) Bbb    -0.1255   -16.558    -5.908    -5.523 -0.2010  0.9788  0.0397
              Bcc     0.7117    93.899    33.506    31.321 -0.0678 -0.0544  0.9962
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C15H26Mn1N6O1(2+,2)\LONG\
 29-Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,2\C,-4.4
 7526571,-2.90744187,1.73987943\C,-3.9596860958,-3.3398841977,0.3393688
 137\C,-2.6094855826,-2.7676485129,0.0095587647\C,-2.228319669,-1.70265
 86585,-0.7883244437\N,-1.411134137,-3.242188252,0.5659326735\C,-0.3673
 936982,-2.4865890975,0.1184271392\N,-0.8309983188,-1.530639491,-0.7144
 321442\C,-3.1312021,3.95451663,1.96765138\C,-2.8624222516,4.1065240275
 ,0.4449753016\C,-1.7205567476,3.2538465922,-0.0330766112\C,-1.69150397
 2,2.0035500158,-0.6263858905\N,-0.3706374631,3.6023497776,0.1301429236
 \C,0.4226190001,2.5980182759,-0.3428050291\N,-0.3548261157,1.599181730
 4,-0.8139006231\C,4.04583603,0.01659971,3.14280046\C,4.7407939033,-0.3
 714108895,1.8212410918\C,3.8065541647,-0.3976873869,0.6406145953\C,2.4
 436035489,-0.1734458922,0.5198592228\N,4.2379328969,-0.6881624113,-0.6
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 TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T
 RARE, AND IT ISN'T WELL DONE.
 Job cpu time:       0 days 10 hours 30 minutes 32.0 seconds.
 File lengths (MBytes):  RWF=     83 Int=      0 D2E=      0 Chk=     10 Scr=      1
 Normal termination of Gaussian 09 at Wed Apr 29 02:07:25 2020.
